The title structure, {[Cu(C4H11NO)3][Cu4(CN)6]·[Cu(C4H10NO)2(H2O)]·H2O}n, is made up of diperiodic honeycomb CuICN networks built from [Cu4(CN)6]2− units, together with two independent CuII complexes: six-coord­inate [Cu(CH3CH2CH(NH2)CH2OH)3]2+ cations, and five-coordinate [Cu(CH3CH2CH(NH2)CH2O)2·H2O] neutral species. The two CuII complexes are not covalently bonded to the CuICN networks. Strong O—H⋯O hydrogen bonds link the CuII complexes into pairs and the pairs are hydrogen bonded into chains along the crystallographic b axis via the hydrate water mol­ecule. In addition, O—H⋯(CN) and N—H⋯(CN) hydrogen bonds link the cations to the CuCN network. In the honeycomb polymeric moiety, all bridging cyanido ligands are disordered over two orientations, head-to-tail and tail-to-head, with occupancies for C and N atoms varying for each CN group.

The crystal structures of three mixed-valence copper cyanide alkanolamine polymers are presented, together with thermogravimetric analysis (TGA) and electron spin resonance (ESR) data. In all three structures, a CuII moiety on a crystallographic center of symmetry is coordinated by two alkanolamines and links two CuICN chains via cyanide bridging groups to form diperiodic sheets. The sheets are linked together by cuprophilic CuI–CuI inter­actions to form a three-dimensional network. In poly[bis­(μ-3-amino­propano­lato)tetra-μ-cyan­ido-dicopper(I)dicopper(II)], [Cu4(CN)4(C3H8NO)2]n, 1, propano­lamine bases have lost their hydroxyl H atoms and coordinate as chelates to two CuII atoms to form a dimeric CuII moiety bridged by the O atoms of the bases with CuII atoms in square-planar coordination. The ESR spectrum is very broad, indicating exchange between the two CuII centers. In poly[bis­(2-amino­pro­pan­ol)tetra-μ-cyanido-dicopper(I)copper(II)], [Cu3(CN)4(C3H9NO)2]n, 2, and poly[bis­(2-amino­ethanol)tetra-μ-cyanido-dicopper(I)copper(II)], [Cu3(CN)4(CH7NO)2]n, 3, a single CuII atom links the CuICN chains together via CN bridges. The chelating alkanolamines are not ionized, and the OH groups form rather long bonds in the axial positions of the octa­hedrally coordinated CuII atoms. The coordination geometries of CuII in 2 and 3 are almost identical, except that the Cu—O distances are longer in 2 than in 3, which may explain their somewhat different ESR spectra. Thermal decom­position in 2 and 3, but not in 1, begins with the loss of HCN(g), and this can be correlated with the presence of OH protons on the ligands in 2 and 3, which are not present in 1.

The structures of three multicomponent crystals formed with imidazole-based drugs, namely metronidazole, ketoconazole and miconazole, in conjunction with tri­thio­cyanuric acid are characterized. Each of the obtained adducts represents a different category of crystalline molecular forms: a cocrystal, a salt and a cocrystal of salt. The structural analysis revealed that in all cases, the N—H⋯N hydrogen bond is responsible for the formation of acid–base pairs, regardless of whether proton transfer occurs or not, and these molecular pairs are combined to form unique supramolecular motifs by centrosymmetric N—H⋯S interactions between acid molecules. The complex intermolecular forces acting in characteristic patterns are discussed from the geometric and energetic perspectives, involving Hirshfeld surface analysis, pairwise energy estimation, and natural bond orbital calculations.

Reaction of FeCl2·4H2O with KSCN and 3-cyano­pyridine (pyridine-3-carbo­nitrile) in ethanol accidentally leads to the formation of single crystals of Fe(NCS)(Cl)(3-cyano­pyridine)4 or [FeCl(NCS)(C6H4N2)4]. The asymmetric unit of this compound consists of one FeII cation, one chloride and one thio­cyanate anion that are located on a fourfold rotation axis as well as of one 3-cyano­pyridine coligand in a general position. The FeII cations are sixfold coordinated by one chloride anion and one terminally N-bonding thio­cyanate anion in trans-positions and four 3-cyano­pyridine coligands that coordinate via the pyridine N atom to the FeII cations. The complexes are arranged in columns with the chloride anions, with the thio­cyanate anions always oriented in the same direction, which shows the non-centrosymmetry of this structure. No pronounced inter­molecular inter­actions are observed between the complexes. Initially, FeCl2 and KSCN were reacted in a 1:2 ratio, which lead to a sample that contains the title compound as the major phase together with a small amount of an unknown crystalline phase, as proven by powder X-ray diffraction (PXRD). If FeCl2 and KSCN is reacted in a 1:1 ratio, the title compound is obtained as a nearly pure phase. IR investigations reveal that the CN stretching vibration for the thio­cyanate anion is observed at 2074 cm−1, and that of the cyano group at 2238 cm−1, which also proves that the anionic ligands are only terminally bonded and that the cyano group is not involved in the metal coordination. Measurements with thermogravimetry and differential thermoanalysis reveal that the title compound decomposes at 169°C when heated at a rate of 4°C min−1 and that the 3-cyano­pyridine ligands are emitted in two separate poorly resolved steps. After the first step, an inter­mediate compound with the composition Fe(NCS)(Cl)(3-cyano­pyridine)2 of unknown structure is formed, for which the CN stretching vibration of the thio­cyanate anion is observed at 2025 cm−1, whereas the CN stretching vibration of the cyano group remain constant. This strongly indicates that the FeII cations are linked by μ-1,3-bridg­ing thio­cyanate anions into chains or layers.

The title compound, [Co(NCS)2(C6H7NO)]n or Co(NCS)2(2-methyl­pyridine N-oxide), was prepared by the reaction of Co(NCS)2 and 2-methyl­pyridine N-oxide in methanol. All crystals obtained by this procedure show reticular pseudo-merohedric twinning, but after recrystallization, one crystal was found that had a minor component with only a very few overlapping reflections. The asymmetric unit consists of one CoII cation, two thio­cyanate anions and one 2-methyl­pyridine N-oxide coligand in general positions. The CoII cations are octa­hedrally coordinated by two O-bonding 2-methyl­pyridine N-oxide ligands, as well as two S- and two N-bonding thio­cyanate anions, and are connected via μ-1,3(N,S)-bridging thio­cyanate anions into chains that are linked by μ-1,1(O,O) bridging coligands into layers. No pronounced directional inter­molecular inter­actions are observed between the layers. The 2-methyl­pyridine coligand is disordered over two orientations and was refined using a split model with restraints. Powder X-ray diffraction (PXRD) indicates that a pure sample was obtained and IR spectroscopy confirms that bridging thio­cyanate anions are present. Thermogravimetry and differential thermoanalysis (TG-DTA) shows one poorly resolved mass loss in the TG curve that is accompanied by an exothermic and an endothermic signal in the DTA curve, which indicate the decomposition of the 2-methyl­pyridine N-oxide coligands.

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).

The title complex, [Au(NCO)(C27H36N2)], was synthesized by ligand metathesis from [1,3-bis­(2,6-diiso­propyl­phen­yl)imidazol-2-yl­idene]gold(I) chloride and sodium cyanate in anhydrous tetra­hydro­furan and crystallized from toluene at 233 K in the ortho­rhom­bic space group P212121, as a neutral complex with the central Au atom di-coordinated by an N-heterocyclic carbene [Au—C = 1.963 (2) Å] and an iso­cyanate [Au—N 1.999 (2) Å] ligands, with a linear CAuNCO moiety. The crystal packing is consolidated by C—H⋯O hydrogen bonds.

The reaction of Co(NCS)2 with 4-methyl­pyridine N-oxide (C6H7NO) leads to the formation of two compounds, namely, tetra­kis­(4-methyl­pyridine N-oxide-κO)bis­(thio­cyanato-κN)cobalt(II), [Co(NCS)2(C6H7NO)4] (1), and tris­(4-methyl­pyridine N-oxide-κO)bis­(thio­cyanato-κN)cobalt(II), [Co(NCS)2(C6H7NO)3] (2). The asymmetric unit of 1 consists of one CoII cation located on a centre of inversion, as well as one thio­cyanate anion and two 4-methyl­pyridine N-oxide coligands in general positions. The CoII cations are octa­hedrally coordinated by two terminal N-bonding thio­cyanate anions in trans positions and four 4-methyl­pyridine N-oxide ligands. In the extended structure, these complexes are linked by C—H⋯O and C—H⋯S inter­actions. In compound 2, two crystallographically independent complexes are present, which occupy general positions. In each of these complexes, the CoII cations are coordinated in a trigonal–bipyramidal manner by two terminal N-bonding thio­cyanate anions in axial positions and by three 4-methyl­pyridine N-oxide ligands in equatorial positions. In the crystal, these complex mol­ecules are linked by C—H⋯S inter­actions. For compound 2, a nonmerohedral twin refinement was performed. Powder X-ray diffraction (PXRD) reveals that 2 was nearly obtained as a pure phase, which is not possible for compound 1. Differential thermoanalysis and thermogravimetry data (DTA–TG) show that compound 2 start to decompose at about 518 K.

The title compound, C16H17N3O3, is racemic as it crystallizes in a centrosymmetric space group (Poverline{1}), although the trans disposition of substituents about the central C—C bond is established. The five- and six-membered rings are oriented at a dihedral angle of 75.88 (8)°. In the crystal, N—H⋯N hydrogen bonds form chains of mol­ecules extending along the c-axis direction that are connected by inversion-related pairs of O—H⋯N into ribbons. The ribbons are linked by C—H⋯π(ring) inter­actions, forming layers parallel to the ab plane. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (45.9%), H⋯N/N⋯H (23.3%), H⋯C/C⋯H (16.2%) and H⋯O/O⋯H (12.3%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 100.94 Å3 and 13.20%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the electrostatic energy contributions in the title compound. Moreover, the DFT-optimized structure at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

In the structure of the title co-crystal, C3H3N3O2·C5H8N2, the components are linked by a set of directional O—H⋯N, N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds to yield a two-dimensional mono-periodic arrangement. The structure propagates in the third dimension by extensive π–π stacking inter­actions of nearly parallel mol­ecules of the two components, following an alternating sequence. The primary structure-defining inter­action is very strong oxime-OH donor to pyrazole-N acceptor hydrogen bond [O⋯N = 2.587 (2) Å], while the significance of weaker hydrogen bonds and π–π stacking inter­actions is comparable. The distinct structural roles of different kinds of inter­actions agree with the results of a Hirshfeld surface analysis and calculated inter­action energies. The title compound provides insights into co-crystals of active agrochemical mol­ecules and features the rational integration in one structure of a fungicide, C3H3N3O2, and a second active component, C5H8N2, known for alleviation the toxic effects of fungicides on plants. The material appears to be well suited for practical uses, being non-volatile, air-stable, water-soluble, but neither hygroscopic nor efflorescent.

The asymmetric unit of the title compound, C25H18N6·H2O, comproses two mol­ecules (I and II), together with a water mol­ecule. The terminal phenyl groups attached to the methyl groups of the mol­ecules I and II do not overlap completely, but are approximately perpendicular. In the crystal, the mol­ecules are connected by N—H⋯N, C—H⋯N, O—H⋯N and N—H⋯O hydrogen bonds with each other directly and through water mol­ecules, forming layers parallel to the (001) plane. C—H⋯π inter­actions between these layers ensure the cohesion of the crystal structure. A Hirshfeld surface analysis indicates that H⋯H (39.1% for mol­ecule I; 40.0% for mol­ecule II), C⋯H/H⋯C (26.6% for mol­ecule I and 25.8% for mol­ecule II) and N⋯H/H⋯N (24.3% for mol­ecules I and II) inter­actions are the most important contributors to the crystal packing.

Reaction of Co(NCS)2 with 2-methyl­pyridine N-oxide in a 1:3 ratio in n-butanol leads to the formation of crystals of tris­(2-methyl­pyridine N-oxide-κO)bis­(thio­cyanato-κN)cobalt(II), [Co(NCS)2(C6H7NO)3]. The asymmetric unit of the title compound consists of one CoII cation two thio­cyanate anions and three crystallographically independent 2-methyl­pyridine N-oxide coligands in general positions. The CoII cations are trigonal–bipyramidally coordinated by two terminal N-bonding thio­cyanate anions in the trans-positions and three 2-methyl­pyridine N-oxide coligands into discrete complexes. These complexes are linked by inter­molecular C–H⋯S inter­actions into double chains that elongate in the c-axis direction. Powder X-ray diffraction (PXRD) measurements prove that all batches are always contaminated with an additional and unknown crystalline phase. Thermogravimetry and differential analysis of crystals selected by hand reveal that the title compound decomposes at about 229°C in an exothermic reaction. At about 113°C a small endothermic signal is observed that, according to differential scanning calorimetry (DSC) measurements, is irreversible. PXRD measurements of the residue prove that a poorly crystalline and unknown phase has formed and thermomicroscopy indicates that some phase transition occurs that is accompanied with a color change of the title compound.

The structure of the title compound, C23H21BrN4O, contains two independent mol­ecules connected by hydrogen bonds of the type Namide—H⋯N≡C to form a dimer. The configuration at the exocyclic C=C double bond is E. The mol­ecules are roughly planar except for the isopropyl groups. There are minor differences in the orientations of these groups and the phenyl rings at N1. The dimers are further linked by ‘weak’ hydrogen bonds, two each of the types Hphen­yl⋯O=C (H⋯O = 2.50, 2.51 Å) and Hphen­yl⋯Br (H⋯Br = 2.89, 2.91 Å), to form ribbons parallel to the b and c axes, respectively. The studied crystal was a non-merohedral twin.

Reaction of Co(NCS)2 with 4-methyl­pyridine N-oxide in methanol leads to the formation of crystals of the title compound, [Co2(NCS)4(C6H7NO)4(CH4O)2] or Co2(NCS)4(4-methyl­pyridine N-oxide)4(methanol)2. The asymmetric unit consist of one CoII cation, two thio­cyanate anions, two 4-methyl­pyridine N-oxide coligands and one methanol mol­ecule in general positions. The H atoms of one of the methyl groups are disordered and were refined using a split model. The CoII cations octa­hedrally coordinate two terminal N-bonded thio­cyanate anions, three 4-methyl­pyridine N-oxide coligands and one methanol mol­ecule. Each two CoII cations are linked by pairs of μ-1,1(O,O)-bridging 4-methyl­pyridine N-oxide coligands into dinuclear units that are located on centers of inversion. Powder X-ray diffraction (PXRD) investigations prove that the title compound is contaminated with a small amount of Co(NCS)2(4-meth­yl­pyridine N-oxide)3. Thermogravimetric investigations reveal that the methanol mol­ecules are removed in the beginning, leading to a compound with the composition Co(NCS)2(4-methyl­pyridine N-oxide), which has been reported in the literature and which is of poor crystallinity.

The title compound, [Co(NCS)2(C6H7N)4] or Co(NCS)2(4-methyl­pyridine)4, was prepared by the reaction of Co(NCS)2 with 4-methyl­pyridine in water and is isotypic to one of the polymorphs of Ni(NCS)2(4-methyl­pyridine)4 [Kerr & Williams (1977). Acta Cryst. B33, 3589–3592 and Soldatov et al. (2004). Cryst. Growth Des. 4, 1185–1194]. Comparison of the experimental X-ray powder pattern with that calculated from the single-crystal data proves that a pure phase has been obtained. The asymmetric unit consists of one CoII cation, two crystallographically independent thio­cyanate anions and four independent 4-meth­yl­pyridine ligands, all located in general positions. The CoII cations are sixfold coordinated to two terminally N-bonded thio­cyanate anions and four 4-methyl­pyridine coligands within slightly distorted octa­hedra. Between the complexes, a number of weak C—H⋯N and C—H⋯S contacts are found. This structure represent a polymorphic modification of Co(NCS)2(4-methyl­pyridine)4 already reported in the CCD [Harris et al. (2003). NASA Technical Reports, 211890]. In contrast to this form, the crystal structure of the new polymorph shows a denser packing, indicating that it is thermodynamically stable at least at low temperatures. Thermogravimetric and differential thermoanalysis reveal that the title compound starts to decomposes at about 100°C and that the coligands are removed in separate steps without any sign of a polymorphic transition before decomposition.

The reaction of CoBr2, KNCSe and 2-methyl­pyridine N-oxide (C6H7NO) in ethanol leads to the formation of crystals of [Co(NCSe)2(C6H7NO)3] (1) and [Co(NCSe)2(C6H7NO)4] (2) from the same reaction mixture. The asymmetric unit of 1 is built up of one CoII cation, two NCSe− iso­seleno­cyanate anions and three 2-methyl­pyridine N-oxide coligands, with all atoms located on general positions. The asymmetric unit of 2 consists of two cobalt cations, four iso­seleno­canate anions and eight 2-methyl­pyridine N-oxide coligands in general positions, because two crystallographically independent complexes are present. In compound 1, the CoII cations are fivefold coordinated to two terminally N-bonded anionic ligands and three 2-methyl­pyridine N-oxide coligands within a slightly distorted trigonal–bipyramidal coordination, forming discrete complexes with the O atoms occupying the equatorial sites. In compound 2, each of the two complexes is coordinated to two terminally N-bonded iso­seleno­cyanate anions and four 2-methyl­pyridine N-oxide coligands within a slightly distorted cis-CoN2O4 octa­hedral coordination geometry. In the crystal structures of 1 and 2, the complexes are linked by weak C—H⋯Se and C—H⋯O contacts. Powder X-ray diffraction reveals that neither of the two compounds were obtained as a pure crystalline phase.

The title compound, [Ni(NCS)2(C6H7N)2]n, was prepared by the reaction of Ni(NCS)2 with 4-methyl­pyridine in water. Its asymmetric unit consists of two crystallographically independent NiII cations, of which one is located on a twofold rotational axis whereas the second occupies a center of inversion, two independent thio­cyanate anions and two independent 4-methyl­pyridine co­ligands in general positions. Each NiII cation is octa­hedrally coordinated by two 4-methyl­pyridine coligands as well as two N- and two S-bonded thio­cyanate anions. One of the cations shows an all-trans, the other a cis–cis–trans configuration. The metal centers are linked by pairs of μ-1,3-bridging thio­cyanate anions into [101] chains. X-ray powder diffraction shows that a pure crystalline phase has been obtained and thermogravimetry coupled to differential thermoanalysis reveals that the title compound loses half of the 4-methyl­pyridine coligands and transforms into Ni(NCS)2(C6H7N). Nearly pure samples of this compound can be obtained by thermal annealing and a Rietveld refinement demonstrated that it is isotypic to its recently reported Cd analog [Neumann et al., (2020). CrystEngComm. 22, 184–194] In its crystal structure, the metal cations are linked by one μ-1,3(N,S)- and one μ-1,3,3(N,S,S)-bridging thio­cyanate anion into single chains that condense via the μ-1,3,3(N,S,S)-bridging anionic ligands into double chains.

In the structure of the title salt, {[Ba(μ3-C3H2N3O2)2(μ-H2O)(H2O)]·H2O}n, the barium ion and all three oxygen atoms of the water mol­ecules reside on a mirror plane. The hydrogen atoms of the bridging water and the solvate water mol­ecules are arranged across a mirror plane whereas all atoms of the monodentate aqua ligand are situated on this mirror plane. The distorted ninefold coord­ination of the Ba ions is completed with four nitroso-, two carbonyl- and three aqua-O atoms at the distances of 2.763 (3)–2.961 (4) Å and it is best described as tricapped trigonal prism. The three-dimensional framework structure is formed by face-sharing of the trigonal prisms, via μ-nitroso- and μ-aqua-O atoms, and also by the bridging coordination of the anions via carbonyl-O atoms occupying two out of the three cap positions. The solvate water mol­ecules populate the crystal channels and facilitate a set of four directional hydrogen bonds. The principal Ba–carbamoyl­cyano­nitro­somethanido linkage reveals a rare example of the inherently polar binodal six- and three-coordinated bipartite topology (three-letter notation sit). It suggests that small resonance-stabilized cyano­nitroso anions can be utilized as bridging ligands for the supra­molecular synthesis of MOF solids. Such an outcome may be anti­cipated for a broader range of hard Lewis acidic alkaline earth metal ions, which perfectly match the coordination preferences of highly nucleophilic nitroso-O atoms. Thermal analysis reveals two-stage dehydration of the title compound (383 and 473 K) followed by decomposition with release of CO2, HCN and H2O at 558 K.

The two mol­ecules in the asymmetric unit of the title compound, C23H24N2O2S, have a structural overlap with an r.m.s. deviation of 0.82 Å. The piperidine rings adopt a distorted boat conformation. Intra- and inter­molecular C—H⋯O hydrogen bonds are responsible for the cohesion of the crystal packing. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis. The mol­ecular structure optimized by density functional theory (DFT) at the B3LYP/6–311++G(d,p)level is compared with the experimentally determined mol­ecular structure in the solid state.

In the title compound, C27H19O3N, the dihedral angle between the aromatic rings of the biphenyl unit is 38.14 (2)° and the C—O—C—C torsion angle in the benz­yloxy benzene fragment is 179.1 (2)°. In the crystal, the mol­ecules are linked by weak C—H⋯O inter­actions forming S(9) chains propagating along [010]. The most important contributions to the Hirshfeld surface arise from H⋯H (32.4%) and C⋯H/H⋯C (37.0%) contacts.

A new pyridine-fused seleno­diazo­lium salt, 3-(phenyl­selan­yl)[1,2,4]selena­diazolo[4,5-a]pyridin-4-ylium chloride di­chloro­methane 0.352-solvate, C12H9N2Se2+·Cl−·0.352CH2Cl2, was obtained from the reaction between 2-pyridyl­selenenyl chloride and phenyl­seleno­cyanate. Single-crystal structural analysis revealed the presence of C—H⋯N, C—H⋯Cl−, C—H⋯Se hydrogen bonds as well as chalcogen–chalcogen (Se⋯Se) and chalcogen–halogen (Se⋯Cl−) inter­actions. Non-covalent inter­actions were explored by DFT calculations followed by topological analysis of the electron density distribution (QTAIM analysis). The structure consists of pairs of seleno­diazo­lium moieties arranged in a head-to-tail fashion surrounding disordered di­chloro­methane mol­ecules. The assemblies are connected by C—H⋯Cl− and C—H⋯N hydrogen bonds, forming layers, which stack along the c-axis direction connected by bifurcated Se⋯Cl−⋯H—C inter­actions.

Reaction of 4-methyl­pyridine N-oxide and Co(NCS)2 in ethanol as solvent accidentally leads to the formation of single crystals of Co(NCS)2(4-methyl­pyridine N-oxide)(ethanol) or [Co(NCS)2(C6H7NO)(C2H6O)]n. The asymmetric unit of the title compound consists of one CoII cation, two crystallographically independent thio­cyanate anions, one 4-methyl­pyridine N-oxide coligand and one ethanol mol­ecule on general positions. The cobalt cations are sixfold coordinated by one terminal and two bridging thio­cyanate anions, two bridging 4-methyl­pyridine N-oxide coligands and one ethanol mol­ecule, with a slightly distorted octa­hedral geometry. The cobalt cations are linked by single μ-1,3(N,S)-bridging thio­cyanate anions into corrugated chains, that are further connected into layers by pairs of μ-1,1(O,O)-bridging 4-methyl­pyridine N-oxide coligands. The layers are parallel to the bc plane and are separated by the methyl groups of the 4-methyl­pyridine N-oxide coligands. Within the layers, intra­layer hydrogen bonding is observed.

In the title compound, C25H17NO3, the torsion angle associated with the phenyl benzoate group is −173.7 (2)° and that for the benz­yloxy group is −174.8 (2)° establishing an anti-type conformation. The dihedral angles between the ten-membered cyanona­phthalene ring and the aromatic ring of the phenyl benzoate and the benz­yloxy fragments are 40.70 (10) and 87.51 (11)°, respectively, whereas the dihedral angle between the aromatic phenyl benzoate and the benz­yloxy fragments is 72.30 (13)°. In the crystal, the mol­ecules are linked by weak C—H⋯O inter­actions forming S(4) chains propagating parallel to [010]. The packing is consolidated by three C—H⋯π inter­actions and two π–π stacking inter­actions between the aromatic rings of naphthalene and phenyl benzoate with centroid-to-centroid distances of 3.9698 (15) and 3.8568 (15) Å, respectively. Inter­molecular inter­actions were qu­anti­fied using Hirshfeld surface analysis. The mol­ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–311+ G(d,p) level, revealing that the energy gap between HOMO and LUMO is 3.17 eV. Mol­ecular docking studies were carried out for the title compound as a ligand and SARS-Covid-2(PDB ID:7QF0) protein as a receptor giving a binding affinity of −9.5 kcal mol−1.

MELISSA MCCARTHY and OCTAVIA SPENCER in "Thunder Force."; Credit: HOPPER STONE/NETFLIX © 2021 

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The Maya of Central America are thought to have been a kinder, gentler civilization, especially compared to the Aztecs of Mexico. At the peak of Mayan culture some 1,500 years ago, warfare seemed ritualistic, designed to extort ransom for captive royalty or to subjugate rival dynasties, with limited impact on the surrounding population. Only later, archeologists thought, did increasing drought and climate change lead to total warfare -- cities and dynasties were wiped off the map in so-called termination events -- and the collapse of the lowland Maya civilization around 1,000 A.D. (or C.E., current era). New evidence unearthed by National Science Foundation-funded researchers call all this into question, suggesting that the Maya engaged in scorched-earth military campaigns -- a strategy that aims to destroy anything of use, including cropland -- even at the height of their civilization, a time of prosperity and artistic sophistication. The finding also indicates that this increase in warfare, possibly associated with climate change and resource scarcity, was not the cause of the disintegration of the lowland Maya civilization.

Image credit: Francisco Estrada-Belli/Tulane

Edgar Wright attends the 55th Annual International Cinematographers Guild Publicists Awards at The Beverly Hilton Hotel on March 2, 2018 in Beverly Hills, California.; Credit: Tommaso Boddi/Getty Images

The joke about Sparks — if you’ve even heard of them — is that it’s the best British band to come out of America. That confusion is why Edgar Wright, the director of “Baby Driver” and “Shaun of the Dead,” wanted to make his first documentary about the group, headed by brothers Ron and Russell Mael. Quite simply, Wright was tired of explaining who the band was and why he loves them. His documentary, called “The Sparks Brothers,” premiered at this year’s Sundance Film Festival. John Horn talked with Wright after its January premiere about his personal connection to the band, how he connected with the brother, the editing process of the documentary and more. The film is in theaters now.

With guest host John Horn

Guest: 

Edgar Wright, director of the new documentary “The Sparks Brothers;” he tweets @edgarwright

This content is from Southern California Public Radio. View the original story at SCPR.org.

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Flipkart has not only maintained its position as a retail giant but also evolved into a data-driven juggernaut.

Priyank Kharge in his keynote at ET GCC Annual Conclave 2024 reiterates the purpose to establish Karnataka as a knowledge and skill capital topped with innovation and GCC policy for investments to follow.

Chalo enhances public transport with AI-driven solutions, offering real-time bus tracking and data insights. This innovation improves passenger experience and operational efficiency and supports a data-driven culture within the organization. Vinayak Bhavnani, Co-Founder & CTO of Chalo, shares key insights.

Suresh Khadakbhavi, CEO of Digi Yatra, envisions a seamless travel experience through innovative technology, emphasizing privacy, efficiency, and sustainability while transforming air travel into a contactless, user-friendly journey.

“We have already crossed 7 million users on the Digi Yatra app. Every day, around 30,000 new users are enrolling in the system. In terms of usage, Digi Yatra has been used more than 30 lakh times across airports in India, and this number continues to grow rapidly.”

One of the primary ways data and analytics are influencing the FMCG industry is through demand forecasting and inventory management. By analyzing historical sales data, market trends, and external factors like seasonality and economic indicators, FMCG companies can optimize their production and supply chain processes.

Hospitals and healthcare systems utilize data to streamline their operations. Through predictive analytics, they can forecast patient admissions, optimize staff scheduling, and manage inventory efficiently. These data-driven insights enhance resource allocation and ensure that healthcare facilities are prepared for fluctuations in demand.

Dairy-free Pumpkin Spice Cheezecake is made with a sweet artisan crust and creamy pumpkin filling.

As a natural gum coming from wild trees, Karaya gum is a natural and vegetal ingredient that can be used for many food and pharmaceutical applications.

The changes include recently reformulated dairy-free cheese that uses oat milk, as well as a new meatless pepperoni recipe.

Surya Spa bakes breads that feature healthy ingredients like fruit and nuts, and also some ingredients more akin to Ayurveda than the bakery industry.

Available now through July at most retailers, the muffins are made with real ingredients like cinnamon and maple syrup, and no high fructose corn syrup or trans fat. 

One-to-one natural drop-in sugar replacer helps cut sugar load in food applications.

Yates will serve in the general interest category for a term of two years.

Junkyards are one of those forgotten places we in the heating business must visit on occasion.

Matt Millard, owner of Performance Mechanical in Edgartown, Massachusetts, loves to experiment with new technologies. Recently, Millard wanted to step up to hydronic radiant heating for his own home addition using an air-to-water heat pump.

Plumbing & Mechanical is proud to present to you the second installment of “Adventures in Plumbing & Heating,” featuring the expert advice of industry veteran Dave Yates.

Plumbing & Mechanical is proud to present to you the third installment of “Adventures in Plumbing & Heating,” featuring the expert advice of industry veteran Dave Yates.

Guayakí Yerba Mate introduced its latest flavor innovation: Berry Lemonade, joining the brand’s High Energy Cans on shelves nationwide.

This year’s State of the Industry report on energy drinks highlights how brands can remain relevant in a competitive market by responding to consumers’ shifting energy needs.