surf OSHA’s standard on walking-working surfaces By www.safetyandhealthmagazine.com Published On :: Thu, 11 Nov 2021 00:00:00 -0500 What is the OSHA standard on walking-working surfaces for general industry (1910 Subpart D) and why is it important to the safety of workers? Full Article
surf White House reviewing MSHA rule on surface mobile equipment safety By www.safetyandhealthmagazine.com Published On :: Wed, 13 Sep 2023 00:00:00 -0400 Washington — A Mine Safety and Health Administration final rule that would require mine operators to have a written safety program for mobile and powered haulage equipment is a step closer to publication. Full Article
surf ECOsurfaces Introduces New Sustainable Desert & River Flooring Line By www.floortrendsmag.com Published On :: Thu, 15 Jun 2023 09:37:35 -0400 The new ECOsurfaces Desert & River commercial flooring line from Ecore, a company that transforms reclaimed materials into high-performance products that make people’s lives better, offers the architect and design community an innovative solution that fuses aesthetics and sustainability with ergonomics, acoustics and safety. Full Article
surf AHF Products: A One-Stop Shop for Hard Surface Commercial Flooring By www.floortrendsmag.com Published On :: Mon, 24 Jun 2024 10:00:00 -0400 At NeoCon 2024, Floor Trends & Installation met up with AHF Products Chief Commercial Officer Jennifer Zimmerman and Vice President of Commercial Fred Reitz to learn more about the company’s commercial channel strategy, incorporating AHF Contract, Armstrong Flooring, Crossville Tile and Parterre brands. Full Article
surf The Dixie Group Names Mike Johnson VP Hard Surfaces By www.floortrendsmag.com Published On :: Fri, 10 Nov 2023 08:20:00 -0500 In this role, Johnson will lead hard surface product innovation, marketing, and strategic direction. Full Article
surf Karastan Expands Hard and Soft Surface Collections for 2024 By www.floortrendsmag.com Published On :: Fri, 22 Mar 2024 07:00:00 -0400 Karastan's updates include its BelleLuxe Waterproof and LuxeCraft hard surface lines, as well as new soft surface options across the brand’s wool, SmartStrand and XTRA collections. Full Article
surf Transom Capital Group Launches Artivo Surfaces, Uniting Virginia Tile and Galleher Under New Brand By www.floortrendsmag.com Published On :: Sun, 13 Oct 2024 07:00:00 -0400 In a move to reshape flooring distribution, Transom Capital Group has announced the formation of Artivo Surfaces, a new parent company that brings together distributors Virginia Tile and Galleher. This strategic consolidation creates a multi-regional powerhouse with 48 locations across 18 states, offering an extensive range of flooring solutions from coast to coast. Full Article
surf Stiles Machinery to Showcase Line of Hardwood Surface Solutions at International Woodworking Fair By www.floortrendsmag.com Published On :: Fri, 05 Jul 2024 08:00:00 -0400 Stiles Machinery will showcase surface solutions, such as sanding, veneering, and finishing at the International Woodworking Fair (IWF) in booth 4835 in Hall B, located at the Georgia World Congress Center in Atlanta, Georgia, from August 6 – 9, 2024. Full Article
surf Industry Veteran Paul Dominie Launches Onn Surfaces, Offering Tailored Hard Surface Flooring Solutions By www.floortrendsmag.com Published On :: Thu, 22 Aug 2024 06:00:00 -0400 Industry veteran Paul Dominie has launched a new brand, Onn Surfaces, which provides timeless hard surfaces, including engineered hardwood, laminate, luxury vinyl plank, and glue-down luxury vinyl flooring. Full Article
surf Multifamily Supplier Urban Surfaces Celebrates 5 Years with i4F Drop-Lock Technology, Expands Commitment By www.floortrendsmag.com Published On :: Wed, 18 Sep 2024 06:00:00 -0400 Multifamily flooring supplier Urban Surfaces uses i4F technologies to ensure high-quality flooring installations. Full Article
surf Ecore EcoSurfaces Rx Line Introduces AssurGrip Rx Resilient Vinyl Flooring By www.floortrendsmag.com Published On :: Fri, 11 Oct 2024 10:00:00 -0400 AssurGrip Rx vinyl flooring provides support and safety for commercial surfaces. Full Article
surf Transom Capital-backed Artivo Surfaces Acquires Tom Duffy Company, Deal Expands Artivo’s Brand Portfolio and National Reach By www.floortrendsmag.com Published On :: Fri, 25 Oct 2024 16:45:00 -0400 Artivo Surfaces, the Transom Capital-backed parent company of Virginia Tile, Galleher, and Trinity Hardwood, is acquiring Tom Duffy Company, a strategic move that significantly strengthens Artivo’s position as a market leader in the tile and flooring industry. Full Article
surf Fort Partners nabs $111M construction loan for oceanfront Surfside condos By therealdeal.com Published On :: Tue, 12 Nov 2024 21:30:00 +0000 Fort Partners is forging ahead with plans for another oceanfront condo development in Surfside. The Fort Lauderdale-based firm, led by Nadim Ashi, secured a $110.7 million construction loan for Surf House, an 11-story, 17-unit building planned for 8995 Collins Avenue, property records show. Athene Annuity & Life Company, managed by its investment adviser Apollo Global […] The post Fort Partners nabs $111M construction loan for oceanfront Surfside condos appeared first on The Real Deal. Full Article Condo Market Condos Construction Loans Financing Fort Partners Miami-Dade County Surfside
surf Dick Dale, 'King of Surf Guitar,' dies at 81 By minnesota.publicradio.orghttps Published On :: Sun, 17 Mar 2019 18:45:00 -0500 Dick Dale, whose pounding, blaringly loud power-chord instrumentals on songs like "Miserlou" and "Let's Go Trippin'" earned him the title "King of the Surf Guitar," has died at age 81. Full Article
surf Why choose phones with antibacterial surfaces? By www.retailtechnologyreview.com Published On :: In recent times, there has been a greater focus on hygiene in the workplace, likely spurred on by the COVID pandemic. While some germs are completely harmless, others can cause unpleasant illnesses. The chances of a germ surviving largely depends on the type of species, the surface where it is present, and other factors such as ambient temperature or solar radiation. Full Article Mobile Computers Data Capture Critical Issues
surf New community launched to support effective management of the subsurface - British Geological Survey By news.google.com Published On :: Thu, 03 Oct 2024 13:27:24 GMT New community launched to support effective management of the subsurface British Geological Survey Full Article
surf Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates By journals.iucr.org Published On :: 1,2-Bis(3,5-dimethyl-2-thienyl)perfluorocyclopentene formed its own spherulites by sublimation onto the hydrophilic surfaces of the (0001) planes of α-quartz and sapphire substrates. The formation of different morphologies of these spherulites was attributed to the surface properties of each substrate. Depending on the morphology of the spherulites, hollow rod crystals with cross sections of different sizes and shapes and branching structures were generated on the surfaces of the spherulites. Full Article text
surf Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates By journals.iucr.org Published On :: 2024-10-31 Sublimation methods utilizing the surface properties of substrates can address the challenge of controlling hollow morphologies in rod crystals. Spherulites were formed on the hydrophilic surface of the (0001) planes of α-quartz and sapphire substrates by sublimation of 1,2-bis(3,5-dimethyl-2-thienyl)perfluorocyclopentene (1a). Various types of hollow morphologies, distinguished by the size and shape of their cross sections and by the presence or absence of branching structures, were formed separately on α-quartz and sapphire substrates. Such precise control of the hollow morphologies was attributed to the wettability of each substrate, leading to the formation of spherulites of 1a. In addition, it was indicated that the formation process of the surface morphologies of spherulites was associated with the hollow morphologies of rod crystals of 1a. Full Article text
surf Crystal structure and Hirshfeld surface analysis of bis(benzoylacetonato)(ethanol)dioxidouranium(VI) By journals.iucr.org Published On :: In the complex, the ligand binds to the metal through an oxygen atom. The geometry of the seven-coordinate U atom is pentagonal bipyramidal, with the uranyl O atoms in apical positions. Full Article text
surf Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13 By journals.iucr.org Published On :: The crystal structure of a metabolite of the insecticide/acaricide etoxazole, designated R13 is presented along with a Hirshfeld surface analysis of intermolecular interactions present in the crystal structure. Full Article text
surf Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate By journals.iucr.org Published On :: Theoretical and experimental structural studies of the title compound were undertaken using X-ray and DFT methods. The interactions present in the crystal were analyzed using Hirshfeld surface and MEP surface analysis. Docking studies with a covid-19 main protease (PDB ID: 6LU7) as the target receptor indicate that the synthesized compound may be a potential candidate for pharmaceutical applications. Full Article text
surf Crystal structure, Hirshfeld surface, DFT and molecular docking studies of 2-{4-[(E)-(4-acetylphenyl)diazenyl]phenyl}-1-(5-bromothiophen-2-yl)ethanone; a bromine⋯oxygen type contact By journals.iucr.org Published On :: The title compound is a non-liquid crystal molecule. The molecular crystal is consolidated by C—Br⋯O&z-dbnd;C type contacts running continuously along the [001] direction. Full Article text
surf Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-methoxyphenyl)picolinamide By journals.iucr.org Published On :: The molecular and crystal structure of N-(4-methoxyphenyl)picolinamide were studied and Hirshfeld surfaces and fingerprint plots were generated to investigate various intermolecular interactions. Full Article text
surf Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate By journals.iucr.org Published On :: 2024-11-08 In the title compound, C8H9BrN2O2, the C—O—C—C torsion angle between isonicotine and the ethyl group is 180.0 (2)°. Intramolecular N—H...O and C—H...O interactions consolidate the molecular structure. In the crystal, N—H...N interaction form S(5) zigzag chains along [010]. The most significant contributions to the Hirshfeld surface arise from H...H (33.2%), Br...H/H...Br (20.9%), O...H/H...O (11.2%), C...H/H...C (11.1%) and N...H/H...N (10%) contacts. The topology of the three-dimensional energy frameworks was generated using the B3LYP/6–31 G(d,p) model to calculate the total interaction energy. The net interaction energies for the title compound are Eele = 59.2 kJ mol−1, Epol = 15.5 kJ mol−1, Edis = 140.3 kJ mol−1 and Erep = 107.2 kJ mol−1 with a total interaction energy Etot of 128.8 kJ mol−1. The molecular structure was optimized by density functional theory (DFT) at the B3LYP/6–311+G(d,p) level and the theoretical and experimentally obtained parameters were compared. The frontier molecular orbitals HOMO and LUMO were generated, giving an energy gap ΔE of 4.0931 eV. The MEP was generated to identify active sites in the molecule and molecular docking studies carried out with the title compound (ligand) and the covid-19 main protease PDB ID: 6LU7, revealing a moderate binding affinity of −5.4 kcal mol−1. Full Article text
surf Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13 By journals.iucr.org Published On :: 2024-11-08 The etoxazole metabolite R13, systematic name 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)oxazole (C21H21F2NO2), results from the oxidation of etoxazole, a chitin synthesis inhibitor belonging to the oxazoline class, widely used as an insecticide/acaricide since 1998. The structure of R13 features a central oxazole ring with attached 2,6-difluorophenyl and 4-t-butyl-2-ethoxyphenyl moieties. The overall conformation gives dihedral angles between these rings and the oxazole of 24.91 (5)° (with difluorophenyl) and 15.30 (6)° (with t-butyl-ethoxyphenyl), indicating an overall deviation from planarity. Additionally, torsion angles of the ethoxy and t-butyl groups define the orientation of these substituents relative to their benzene ring. In the crystal packing, no significant hydrogen bonds are present, but a Hirshfeld surface analysis highlights weak intermolecular contacts leading to π–π-stacked dimers linked by weak C—H...N contacts. The packing analysis confirms that most intermolecular interactions involve hydrogen atoms. Full Article text
surf α-d-2'-Deoxyadenosine, an irradiation product of canonical DNA and a component of anomeric nucleic acids: crystal structure, packing and Hirshfeld surface analysis By journals.iucr.org Published On :: 2024-01-22 α-d-2'-Deoxyribonucleosides are products of the γ-irradiation of DNA under oxygen-free conditions and are constituents of anomeric DNA. They are not found as natural building blocks of canonical DNA. Reports on their conformational properties are limited. Herein, the single-crystal X-ray structure of α-d-2'-deoxyadenosine (α-dA), C10H13N5O3, and its conformational parameters were determined. In the crystalline state, α-dA forms two conformers in the asymmetric unit which are connected by hydrogen bonds. The sugar moiety of each conformer is arranged in a `clamp'-like fashion with respect to the other conformer, forming hydrogen bonds to its nucleobase and sugar residue. For both conformers, a syn conformation of the nucleobase with respect to the sugar moiety was found. This is contrary to the anti conformation usually preferred by α-nucleosides. The sugar conformation of both conformers is C2'-endo, and the 5'-hydroxyl groups are in a +sc orientation, probably due to the hydrogen bonds formed by the conformers. The formation of the supramolecular assembly of α-dA is controlled by hydrogen bonding and stacking interactions, which was verified by a Hirshfeld and curvedness surface analysis. Chains of hydrogen-bonded nucleobases extend parallel to the b direction and are linked to equivalent chains by hydrogen bonds involving the sugar moieties to form a sheet. A comparison of the solid-state structures of the anomeric 2'-deoxyadenosines revealed significant differences of their conformational parameters. Full Article text
surf Using cocrystals as a tool to study non-crystallizing molecules: crystal structure, Hirshfeld surface analysis and computational study of the 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and acetic By journals.iucr.org Published On :: 2024-07-05 Using a 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine with acetic acid, C12H8F2N2·C2H4O2, we investigate the influence of F atoms introduced to the aromatic ring on promoting π–π interactions. The cocrystal crystallizes in the triclinic space group P1. Through crystallographic analysis and computational studies, we reveal the molecular arrangement within this cocrystal, demonstrating the presence of hydrogen bonding between the acetic acid molecule and the pyridyl group, along with π–π interactions between the aromatic rings. Our findings highlight the importance of F atoms in promoting π–π interactions without necessitating full halogenation of the aromatic ring. Full Article text
surf A brief review on computer simulations of chalcopyrite surfaces: structure and reactivity By journals.iucr.org Published On :: 2024-08-08 Chalcopyrite, the world's primary copper ore mineral, is abundant in Latin America. Copper extraction offers significant economic and social benefits due to its strategic importance across various industries. However, the hydrometallurgical route, considered more environmentally friendly for processing low-grade chalcopyrite ores, remains challenging, as does its concentration by froth flotation. This limited understanding stems from the poorly understood structure and reactivity of chalcopyrite surfaces. This study reviews recent contributions using density functional theory (DFT) calculations with periodic boundary conditions and slab models to elucidate chalcopyrite surface properties. Our analysis reveals that reconstructed surfaces preferentially expose S atoms at the topmost layer. Furthermore, some studies report the formation of disulfide groups (S22−) on pristine sulfur-terminated surfaces, accompanied by the reduction of Fe3+ to Fe2+, likely due to surface oxidation. Additionally, Fe sites are consistently identified as favourable adsorption locations for both oxygen (O2) and water (H2O) molecules. Finally, the potential of computer modelling for investigating collector–chalcopyrite surface interactions in the context of selective froth flotation is discussed, highlighting the need for further research in this area. Full Article text
surf Synthesis of organotin(IV) heterocycles containing a xanthenyl group by a Barbier approach via ultrasound activation: synthesis, crystal structure and Hirshfeld surface analysis By journals.iucr.org Published On :: 2024-07-25 A series of organotin heterocycles of general formula [{Me2C(C6H3CH2)2O}SnR2] [R = methyl (Me, 4), n-butyl (n-Bu, 5), benzyl (Bn, 6) and phenyl (Ph, 7)] was easily synthesized by a Barbier-type reaction assisted by the sonochemical activation of metallic magnesium. The 119Sn{1H} NMR data for all four compounds confirm the presence of a central Sn atom in a four-coordinated environment in solution. Single-crystal X-ray diffraction studies for 17,17-dimethyl-7,7-diphenyl-15-oxa-7-stannatetracyclo[11.3.1.05,16.09,14]heptadeca-1,3,5(16),9(14),10,12-hexaene, [Sn(C6H5)2(C17H16O)], 7, at 100 and 295 K confirmed the formation of a mononuclear eight-membered heterocycle, with a conformation depicted as boat–chair, resulting in a weak Sn⋯O interaction. The Sn and O atoms are surrounded by hydrophobic C—H bonds. A Hirshfeld surface analysis of 7 showed that the eight-membered heterocycles are linked by weak C—H⋯π, π–π and H⋯H noncovalent interactions. The pairwise interaction energies showed that the cohesion between the heterocycles are mainly due to dispersion forces. Full Article text
surf Further evaluation of the shape of atomic Hirshfeld surfaces: M⋯H contacts and homoatomic bonds By journals.iucr.org Published On :: 2024-08-08 It is well known that Hirshfeld surfaces provide an easy and straightforward way of analysing intermolecular interactions in the crystal environment. The use of atomic Hirshfeld surfaces has also demonstrated that such surfaces carry information related to chemical bonds which allow a deeper evaluation of the structures. Here we briefly summarize the approach of atomic Hirshfeld surfaces while further evaluating the kind of information that can be retrieved from them. We show that the analysis of the metal-centre Hirshfeld surfaces from structures refined via Hirshfeld Atom Refinement (HAR) allow accurate evaluation of contacts of type M⋯H, and that such contacts can be related to the overall shape of the surfaces. The compounds analysed were tetraaquabis(3-carboxypropionato)metal(II), [M(C4H3O4)2(H2O)4], for metal(II)/M = manganese/Mn, cobalt/Co, nickel/Ni and zinc/Zn. We also evaluate the sensitivity of the surfaces by an investigation of seemingly flat surfaces through analysis of the curvature functions in the direction of C—C bonds. The obtained values not only demonstrate variations in curvature but also show a correlation with the hybridization of the C atoms involved in the bond. Full Article text
surf Surface-mutagenesis strategies to enable structural biology crystallization platforms By journals.iucr.org Published On :: 2024-08-29 A key prerequisite for the successful application of protein crystallography in drug discovery is to establish a robust crystallization system for a new drug-target protein fast enough to deliver crystal structures when the first inhibitors have been identified in the hit-finding campaign or, at the latest, in the subsequent hit-to-lead process. The first crucial step towards generating well folded proteins with a high likelihood of crystallizing is the identification of suitable truncation variants of the target protein. In some cases an optimal length variant alone is not sufficient to support crystallization and additional surface mutations need to be introduced to obtain suitable crystals. In this contribution, four case studies are presented in which rationally designed surface modifications were key to establishing crystallization conditions for the target proteins (the protein kinases Aurora-C, IRAK4 and BUB1, and the KRAS–SOS1 complex). The design process which led to well diffracting crystals is described and the crystal packing is analysed to understand retrospectively how the specific surface mutations promoted successful crystallization. The presented design approaches are routinely used in our team to support the establishment of robust crystallization systems which enable structure-guided inhibitor optimization for hit-to-lead and lead-optimization projects in pharmaceutical research. Full Article text
surf Crystal structure and Hirshfeld surface analysis of (2Z)-3-oxo-N-phenyl-2-[(1H-pyrrol-2-yl)methylidene]butanamide monohydrate By journals.iucr.org Published On :: 2023-11-14 In the title compound, C15H14N2O2·H2O, the 1H-pyrrole ring makes a dihedral angle of 59.95 (13)° with the phenyl ring. In the crystal, the molecules are connected by C—H⋯O hydrogen bonds into layers parallel to the (020) plane, while two molecules are connected to the water molecule by two N—H⋯O hydrogen bonds and one molecule by an O—H⋯O hydrogen bond. C—H⋯π and π–π interactions further link the molecules into chains extending in the [overline{1}01] direction and stabilize the molecular packing. According to a Hirshfeld surface study, H⋯H (49.4%), C⋯H/H⋯C (23.2%) and O⋯H/H⋯O (20.0%) interactions are the most significant contributors to the crystal packing. Full Article text
surf Synthesis, structure and Hirshfeld surface analysis of 1,3-bis[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzo[d]imidazol-2(3H)-one By journals.iucr.org Published On :: 2023-11-21 The title molecule, C29H44N8O, adopts a conformation resembling a two-bladed fan with the octyl chains largely in fully extended conformations. In the crystal, C—H⋯O hydrogen bonds form chains of molecules extending along the b-axis direction, which are linked by weak C—H⋯N hydrogen bonds and C—H⋯π interactions to generate a three-dimensional network. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (68.3%), H⋯N/N⋯H (15.7%) and H⋯C/C⋯H (10.4%) interactions. Full Article text
surf Crystal structure, Hirshfeld surface analysis, intermolecular interaction energies, energy frameworks and DFT calculations of 4-amino-1-(prop-2-yn-1-yl)pyrimidin-2(1H)-one By journals.iucr.org Published On :: 2023-11-21 In the title molecule, C7H7N3O, the pyrimidine ring is essentially planar, with the propynyl group rotated out of this plane by 15.31 (4)°. In the crystal, a tri-periodic network is formed by N—H⋯O, N—H⋯N and C—H⋯O hydrogen-bonding and slipped π–π stacking interactions, leading to narrow channels extending parallel to the c axis. Hirshfeld surface analysis of the crystal structure reveals that the most important contributions for the crystal packing are from H⋯H (36.2%), H⋯C/C⋯H (20.9%), H⋯O/O⋯H (17.8%) and H⋯N/N⋯H (12.2%) interactions, showing that hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the electrostatic energy contributions. The molecular structure optimized by density functional theory (DFT) calculations at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The HOMO–LUMO behaviour was also elucidated to determine the energy gap. Full Article text
surf Synthesis, crystal structure and Hirshfeld surface analysis of the tetrakis complex NaNdPyr4(i-PrOH)2·i-PrOH with a carbacylamidophosphate of the amide type By journals.iucr.org Published On :: 2023-11-30 The tetrakis complex of neodymium(III), tetrakis{μ-N-[bis(pyrrolidin-1-yl)phosphoryl]acetamidato}bis(propan-2-ol)neodymiumsodium propan-2-ol monosolvate, [NaNd(C10H16Cl3N3O2)4(C3H8O)2]·C3H8O or NaNdPyr4(i-PrOH)2·i-PrOH, with the amide type CAPh ligand bis(N,N-tetramethylene)(trichloroacetyl)phosphoric acid triamide (HPyr), has been synthesized, crystallized and characterized by X-ray diffraction. The complex does not have the tetrakis(CAPh)lanthanide anion, which is typical for ester-type CAPh-based coordination compounds. Instead, the NdO8 polyhedron is formed by one oxygen atom of a 2-propanol molecule and seven oxygen atoms of CAPh ligands in the title compound. Three CAPh ligands are coordinated in a bidentate chelating manner to the NdIII ion and simultaneously binding the sodium cation by μ2-bridging PO and CO groups while the fourth CAPh ligand is coordinated to the sodium cation in a bidentate chelating manner and, due to the μ2-bridging function of the PO group, also binds the neodymium ion. Full Article text
surf Synthesis, crystal structure and Hirshfeld surface analysis of a cadmium complex of naphthalene-1,5-disulfonate and o-phenylenediamine By journals.iucr.org Published On :: 2023-11-30 A novel o-phenylenediamine (opda)-based cadmium complex, bis(benzene-1,2-diamine-κ2N,N')bis(benzene-1,2-diamine-κN)cadmium(II) naphthalene-1,5-disulfonate, [Cd(C6H8N2)4](C10H6O6S2), was synthesized. The complex salt crystallizes in the monoclinic space group C2/c. The Cd atom occupies a special position and coordinates six nitrogen atoms from four o-phenylenediamine molecules, two as chelating ligands and two as monodentate ligands. The amino H atoms of opda interact with two O atoms of the naphthalene-1,5-disulfonate anions. The anions act as bridges between [Cd(opda)4]2+ cations, forming a two-dimensional network in the [010] and [001] directions. The Hirshfeld surface analysis shows that the primary factors contributing to the supramolecular interactions are short contacts, particularly van der Waals forces of the type H⋯H, O⋯H and C⋯H. Full Article text
surf New copper carboxylate pyrene dimers: synthesis, crystal structure, Hirshfeld surface analysis and electrochemical characterization By journals.iucr.org Published On :: 2024-01-01 Two new copper dimers, namely, bis(dimethyl sulfoxide)tetrakis(μ-pyrene-1-carboxylato)dicopper(Cu—Cu), [Cu2(C17H9O2)4(C2H6OS)2] or [Cu2(pyr-COO−)4(DMSO)2] (1), and bis(dimethylformamide)tetrakis(μ-pyrene-1-carboxylato)dicopper(Cu—Cu), [Cu2(C17H9O2)4(C3H7NO)2] or [Cu2(pyr-COO−)4(DMF)2] (2) (pyr = pyrene), were synthesized from the reaction of pyrene-1-carboxylic acid, copper(II) nitrate and triethylamine from solvents DMSO and DMF, respectively. While 1 crystallized in the space group Poverline{1}, the crystal structure of 2 is in space group P21/n. The Cu atoms have octahedral geometries, with four oxygen atoms from carboxylate pyrene ligands occupying the equatorial positions, a solvent molecule coordinating at one of the axial positions, and a Cu⋯Cu contact in the opposite position. The packing in the crystal structures exhibits π–π stacking interactions and short contacts through the solvent molecules. The Hirshfeld surfaces and two-dimensional fingerprint plots were generated for both compounds to better understand the intermolecular interactions and the contribution of heteroatoms from the solvent ligands to the crystal packing. In addition, a Cu2+/Cu1+ quasi-reversible redox process was identified for compound 2 using cyclic voltammetry that accounts for a diffusion-controlled electron-donation process to the Cu dimer. Full Article text
surf Crystal structure and Hirshfeld surface analysis of a new benzimidazole compound, 3-{1-[(2-hydroxyphenyl)methyl]-1H-1,3-benzodiazol-2-yl}phenol By journals.iucr.org Published On :: 2024-01-01 The title compound, C20H16N2O2, is composed of two monosubstituted benzene rings and one benzimidazole unit. The benzimidazole moiety subtends dihedral angles of 46.16 (7) and 77.45 (8)° with the benzene rings, which themselves form a dihedral angle of 54.34 (9)°. The crystal structure features O—H⋯N and O—H⋯O hydrogen-bonding interactions, which together lead to the formation of two-dimensional hydrogen-bonded layers parallel to the (101) plane. In addition, π–π interactions also contribute to the crystal cohesion. Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are: H⋯H (47.5%), O⋯H/H⋯O (12.4%), N⋯H/H⋯N (6.1%), C⋯H/H⋯C (27.6%) and C⋯C (4.6%). Full Article text
surf Crystal structure and Hirshfeld-surface analysis of diaquabis(5-methyl-1H-1,2,4-triazole-3-carboxylato)copper(II) By journals.iucr.org Published On :: 2024-01-01 The title compound, [Cu(HL)2(H2O)2] or [Cu(C4H4N3O2)2(H2O)2], is a mononuclear octahedral CuII complex based on 5-methyl-1H-1,2,4-triazole-3-carboxylic acid (H2L). [Cu(HL)2(H2O)2] was synthesized by reaction of H2L with copper(II) nitrate hexahydrate (2:1 stoichiometric ratio) in water under ambient conditions to produce clear light-blue crystals. The central Cu atom exhibits an N2O4 coordination environment in an elongated octahedral geometry provided by two bidentate HL− anions in the equatorial plane and two water molecules in the axial positions. Hirshfeld surface analysis revealed that the most important contributions to the surface contacts are from H⋯O/O⋯H (33.1%), H⋯H (29.5%) and H⋯N/N⋯H (19.3%) interactions. Full Article text
surf Crystal structure and Hirshfeld surface analysis of dimethyl 4-hydroxy-5,4'-dimethyl-2'-(toluene-4-sulfonylamino)biphenyl-2,3-dicarboxylate By journals.iucr.org Published On :: 2024-01-01 In the title compound, C25H25NO7S, the molecular conformation is stabilized by intramolecular O—H⋯O and N—H⋯O hydrogen bonds, which form S(6) and S(8) ring motifs, respectively. The molecules are bent at the S atom with a C—SO2—NH—C torsion angle of −70.86 (11)°. In the crystal, molecules are linked by C—H⋯O and N—H⋯O hydrogen bonds, forming molecular layers parallel to the (100) plane. C—H⋯π interactions are observed between these layers. Full Article text
surf Crystal structure and Hirshfeld surface analysis of 3-benzyl-2-[bis(1H-pyrrol-2-yl)methyl]thiophene By journals.iucr.org Published On :: 2024-01-01 In the title compound, C20H18N2S, the asymmetric unit comprises two similar molecules (A and B). In molecule A, the central thiophene ring makes dihedral angles of 89.96 (12) and 57.39 (13)° with the 1H-pyrrole rings, which are bent at 83.22 (14)° relative to each other, and makes an angle of 85.98 (11)° with the phenyl ring. In molecule B, the corresponding dihedral angles are 89.49 (13), 54.64 (12)°, 83.62 (14)° and 85.67 (11)°, respectively. In the crystal, molecular pairs are bonded to each other by N—H⋯N interactions. N—H⋯π and C—H⋯π interactions further connect the molecules, forming a three-dimensional network. A Hirshfeld surface analysis indicates that H⋯H (57.1% for molecule A; 57.3% for molecule B), C⋯H/H⋯C (30.7% for molecules A and B) and S⋯H/H⋯S (6.2% for molecule A; 6.4% for molecule B) interactions are the most important contributors to the crystal packing. Full Article text
surf Crystal structure and Hirshfeld surface analysis of diethyl (3aS,3a1R,4S,5S,6R,6aS,7R,9aS)-3a1,5,6,6a-tetrahydro-1H,3H,4H,7H-3a,6:7,9a-diepoxybenzo[de]isochromene-4,5-dicarboxylate By journals.iucr.org Published On :: 2024-01-01 In the title compound, C18H22O7, two hexane rings and an oxane ring are fused together. The two hexane rings tend toward a distorted boat conformation, while the tetrahydrofuran and dihydrofuran rings adopt envelope conformations. The oxane ring is puckered. The crystal structure features C—H⋯O hydrogen bonds, which link the molecules into a three-dimensional network. According to a Hirshfeld surface study, H⋯H (60.3%) and O⋯H/H⋯O (35.3%) interactions are the most significant contributors to the crystal packing. Full Article text
surf Crystal structure and Hirshfeld surface analysis of 2-picolyllithium·3thf By journals.iucr.org Published On :: 2024-01-01 In the title compound, (2-methylidene-1,2-dihydropyridinium-κN)tris(tetrahydrofuran-κO)lithium, [Li(C6H6N)(C4H8O)3], the lithium ion adopts a distorted LiNO3 tetrahedral coordination geometry and the 2-picolyl anion adopts its enamido form with the lithium ion lying close to the plane of the pyridine ring. A methylene group of one of the thf ligands is disordered over two orientations. In the crystal, a weak C—H⋯O interaction generates inversion dimers. A Hirshfeld surface analysis shows that H⋯H contacts dominate the packing (86%) followed by O⋯H/H⋯O and C⋯H/H⋯C contacts, which contribute 3% and 10.4%, respectively. Full Article text
surf Synthesis, structure and Hirshfeld surface analysis of 2-oxo-2H-chromen-6-yl 4-tert-butylbenzoate: work carried out as part of the AFRAMED project By journals.iucr.org Published On :: 2024-01-05 In the title compound, C20H18O4, the dihedral angle between the 2H-chromen-2-one ring system and the phenyl ring is 89.12 (5)°. In the crystal, the molecules are connected through C—H⋯O hydrogen bonds to generate [010] double chains that are reinforced by weak aromatic π–π stacking interactions. The unit-cell packing can be described as a tilted herringbone motif. The H⋯H, H⋯O/O⋯H, H⋯C/C⋯H and C⋯C contacts contribute 46.7, 24.2, 16.7 and 7.6%, respectively, to its Hirshfeld surface. Full Article text
surf Crystal structure and Hirshfeld surface analysis of (E)-2-[2-(2-amino-1-cyano-2-oxoethylidene)hydrazin-1-yl]benzoic acid N,N-dimethylformamide monosolvate By journals.iucr.org Published On :: 2024-01-05 In the title compound, C10H8N4O3·C3H7NO, the asymmetric unit contains two crystallographically independent molecules A and B, each of which has one DMF solvate molecule. Molecules A and B both feature intramolecular N—H⋯O hydrogen bonds, forming S(6) ring motifs and consolidating the molecular configuration. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds connect molecules A and B, forming R22(8) ring motifs. Weak C—H⋯O interactions link the molecules, forming layers parallel to the (overline{2}12) plane. The DMF solvent molecules are also connected to the main molecules (A and B) by N—H⋯O hydrogen bonds. π–π stacking interactions [centroid-to-centroid distance = 3.8702 (17) Å] between the layers also increase the stability of the molecular structure in the third dimension. According to the Hirshfeld surface study, O⋯H/H⋯O interactions are the most significant contributors to the crystal packing (27.5% for molecule A and 25.1% for molecule B). Full Article text
surf Crystal structure, Hirshfeld surface analysis and energy frameworks of 1-[(E)-2-(2-fluorophenyl)diazan-1-ylidene]naphthalen-2(1H)-one By journals.iucr.org Published On :: 2024-01-12 The title compound, C16H11N2OF, is a member of the azo dye family. The dihedral angle subtended by the benzene ring and the naphthalene ring system measures 18.75 (7)°, indicating that the compound is not perfectly planar. An intramolecular N—H⋯O hydrogen bond occurs between the imino and carbonyl groups. In the crystal, the molecules are linked into inversion dimers by C—H⋯O interactions. Aromatic π–π stacking between the naphthalene ring systems lead to the formation of chains along [001]. A Hirshfeld surface analysis was undertaken to investigate and quantify the intermolecular interactions. In addition, energy frameworks were used to examine the cooperative effect of these intermolecular interactions across the crystal, showing dispersion energy to be the most influential factor in the crystal organization of the compound. Full Article text
surf Crystal structure and Hirshfeld surface analysis of (2E)-1-phenyl-3-(1H-pyrrol-2-yl)propen-1-one By journals.iucr.org Published On :: 2024-01-26 The title compound, C13H11NO, adopts an E configuration about the C=C double bond. The pyrrole ring is inclined to the phenyl ring at an angle of 44.94 (8)°. In the crystal, molecules are linked by N—H⋯O hydrogen bonds, forming ribbons parallel to (020) in zigzag C(7) chains along the a axis. These ribbons are connected via C—H⋯π interactions, forming a three-dimensional network. No significant π–π interactions are observed. Full Article text
surf Synthesis, crystal structure and Hirshfeld surface analysis of sodium bis(malonato)borate monohydrate By journals.iucr.org Published On :: 2024-01-26 In the title salt, poly[aqua[μ4-bis(malonato)borato]sodium], {[Na(C6H4BO8)]·H2O}n or Na+·[B(C3H2O4)2]−·H2O, the sodium cation exhibits fivefold coordination by four carbonyl O atoms of the bis(malonato)borate anions and a water O atom. The tetrahedral B atom at the centre of the anion leads to the formation of a polymeric three-dimensional framework, which is consolidated by C—H⋯O and O—H⋯O hydrogen bonds. A Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are H⋯O/O⋯H (49.7%), Na⋯O/O⋯Na (16.1%), O⋯O (12.6%), H⋯H (10.7%) and C⋯O/O⋯C (7.3%). Full Article text
surf (E)-N,N-Diethyl-4-{[(4-methoxyphenyl)imino]methyl}aniline: crystal structure, Hirshfeld surface analysis and energy framework By journals.iucr.org Published On :: 2024-01-26 In the title benzylideneaniline Schiff base, C18H22N2O, the aromatic rings are inclined to each other by 46.01 (6)°, while the Car—N= C—Car torsion angle is 176.9 (1)°. In the crystal, the only identifiable directional interaction is a weak C—H⋯π hydrogen bond, which generates inversion dimers that stack along the a-axis direction. Full Article text
surf Crystal structures and Hirshfeld surface analyses of methyl 4-{2,2-dichloro-1-[(E)-phenyldiazenyl]ethenyl}benzoate, methyl 4-{2,2-dichloro-1-[(E)-(4-methylphenyl)diazenyl]ethenyl}benzoate and methyl 4- By journals.iucr.org Published On :: 2024-01-26 The crystal structures and Hirshfeld surface analyses of three similar azo compounds are reported. Methyl 4-{2,2-dichloro-1-[(E)-phenyldiazenyl]ethenyl}benzoate, C16H12Cl2N2O2, (I), and methyl 4-{2,2-dichloro-1-[(E)-(4-methylphenyl)diazenyl]ethenyl}benzoate, C17H14Cl2N2O2, (II), crystallize in the space group P21/c with Z = 4, and methyl 4-{2,2-dichloro-1-[(E)-(3,4-dimethylphenyl)diazenyl]ethenyl}benzoate, C18H16Cl2N2O2, (III), in the space group Poverline{1} with Z = 2. In the crystal of (I), molecules are linked by C—H⋯N hydrogen bonds, forming chains with C(6) motifs parallel to the b axis. Short intermolecular Cl⋯O contacts of 2.8421 (16) Å and weak van der Waals interactions between these chains stabilize the crystal structure. In (II), molecules are linked by C—H⋯O hydrogen bonds and C—Cl⋯π interactions, forming layers parallel to (010). Weak van der Waals interactions between these layers consolidate the molecular packing. In (III), molecules are linked by C—H⋯π and C—Cl⋯π interactions forming chains parallel to [011]. Furthermore, these chains are connected by C—Cl⋯π interactions parallel to the a axis, forming (0overline{1}1) layers. The stability of the molecular packing is ensured by van der Waals forces between these layers. Full Article text