3 mer-Bis(quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonato)nickel(II) methanol 0.33-solvate 0.67-hydrate By journals.iucr.org Published On :: 2024-04-26 In the title compound, [Ni(C13H13N4S)2]·0.33CH3OH·0.67H2O, the NiII atom is coordinated by two tridentate quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonate ligands in a distorted octahedral shape. At 100 K, the crystal symmetry is monoclinic (space group P21/n). A mixture of water and methanol crystallizes with the title complex, and one of the ethyl groups in the coordinating ligands is disordered over two positions, with an occupancy ratio of 58:42. There is intermolecular hydrogen bonding between the solvent molecules and the amine and thiolate groups in the ligands. No other significant interactions are present in the crystal packing. Full Article text
3 Poly[3-methylpyridinium [(μ2-dihydrogen phosphito)bis(μ3-hydrogen phosphito)dizinc]] By journals.iucr.org Published On :: 2024-04-26 In the title compound, {(C6H8N)[Zn2(HPO3)2(H2PO3)]}n, the constituent ZnO4, HPO3 and H2PO3 polyhedra of the inorganic component are linked into (010) sheets by Zn—O—P bonds (mean angle = 134.4°) and the layers are reinforced by O—H⋯O hydrogen bonds. The protonated templates are anchored to the inorganic sheets via bifurcated N—H⋯(O,O) hydrogen bonds. Full Article text
3 Benzo[a][1,4]benzothiazino[3,2-c]phenothiazine By journals.iucr.org Published On :: 2024-04-30 The title compound, C22H12N2S2, crystallizes in space group P21/c with four molecules in the asymmetric unit. The heterocyclic molecule is quasi-planar with a dihedral angle between the phenyl rings on the periphery of the molecule of 1.73 (19)°. Short H⋯S (2.92 Å) and C—H⋯π [2.836 (3) Å] contacts are observed in the crystal with shorted π–π stacking distances of 3.438 (3) Å along the b axis. Surprisingly, and unlike a closely related material, this molecule readily forms large crystals by sublimation and by slow evaporation from dichloromethane. The maximum absorbance in the UV-Vis spectrum is at 533 nm. Emission was measured upon excitation at 533 nm with a fluorescence λmax of 658 nm and cutoff of 900 nm. Full Article text
3 (2E,2'E)-1,1'-([1,1'-Biphenyl]-4,4'-diyl)bis[3-(dimethylamino)prop-2-en-1-one] By journals.iucr.org Published On :: 2024-04-26 The title compound, C22H24N2O2, crystallizes in space group P21/n. The molecular structure is almost planar except for a tilt of the phenyl rings. The allyl groups on both ends exhibit the trans-form and the connected N atoms show sp2 character. The molecules are stacked and assembled along the c-axis direction by C—H⋯π interactions. Full Article text
3 (SC,RS)-Bromido(N-{4-methyl-1-[(4-methylphenyl)sulfanyl]pentan-2-yl}-N'-(pyridin-2-yl)imidazol-2-ylidene)palladium(II) bromide By journals.iucr.org Published On :: 2024-04-26 The molecule of the title NCNHCS pincer N-heterocyclic carbene palladium(II) complex, [PdBr(C21H25N3S)]Br, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the five-membered chelate ring nearly planar. The six-membered chelate ring adopts an envelope conformation. Upon chelation, the sulfur atom becomes a stereogenic centre with an RS configuration induced by the chiral carbon of the precursor imidazolium salt. There are intramolecular C—H⋯Br—Pd hydrogen bonds in the structure. The two interstitial Br atoms, as the counter-anion of the structure, are both located on crystallographic twofold axes and are connected to the complex cations via C—H⋯·Br hydrogen bonds. Full Article text
3 4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide By journals.iucr.org Published On :: 2024-04-26 The title compound, C17H17BN3I, is a type of diazaborinane featuring substitution at the 1, 2, and 3 positions of the nitrogen–boron six-membered heterocycle. The organic molecule has a planar structure, the dihedral angle between the pyridyl ring and the fused ring system being 3.46 (4)°. In the crystal, molecules are stacked in a head-to-tail manner. The iodide ion makes close contacts with three organic molecules and supports the alternating stack. Full Article text
3 4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate By journals.iucr.org Published On :: 2024-04-26 The cation of the title hydrated salt, C17H17BN3+·I−·H2O, is a diazaborinane featuring substitution at the 1, 2, and 3 positions in the nitrogen–boron six-membered heterocycle. The cation is approximately planar with a dihedral angle between the pyridyl ring and the diazaborinane ring system of 5.40 (5)°. In the crystal, the cations stack along [100] in an alternating head-to-tail manner, while the iodide ion and water molecule form one-dimensional hydrogen-bonded chains beside the cation stack. The cation stacks and I−–water chains are crosslinked by N—H⋯I and N—H⋯O hydrogen bonds. Full Article text
3 trans-Dichloridobis(secnidazole-κN3)copper(II) By journals.iucr.org Published On :: 2024-05-03 The use of acetic acid (HOAc) in a reaction between CuCl2·2H2O and secnidazole, an active pharmaceutical ingredient useful in the treatment against a variety of anaerobic Gram-positive and Gram-negative bacteria, affords the title complex, [CuCl2(C7H11N3O3)2]. This compound was previously synthesized using ethanol as solvent, although its crystal structure was not reported [Betanzos-Lara et al. (2013). Inorg. Chim. Acta, 397, 94–100]. In the molecular complex, the Cu2+ cation is situated at an inversion centre and displays a square-planar coordination environment. There is a hydrogen-bonded framework based on intermolecular O—H⋯Cl interactions, characterized by H⋯Cl separations of 2.28 (4) Å and O—H⋯Cl angles of 175 (3)°. The resulting supramolecular network is based on R22(18) ring motifs, forming chains in the [010] direction. Full Article text
3 Methyl 2-hydroxy-4-iodobenzoate By journals.iucr.org Published On :: 2024-05-17 The structure of the title compound, C8H7IO3, at 90 K has monoclinic (P21/c) symmetry. The extended structure is layered and displays intermolecular and intramolecular hydrogen bonding arising from the same OH group. Full Article text
3 (5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-ido-κN1)(1,4,8,11-tetraazacyclotetradecane-κ4N)zinc(II) perchlorate By journals.iucr.org Published On :: 2024-05-21 In the structure of the title complex, [Zn(C4H2FN2O2)(C10H24N4)]ClO4, the zinc(II) ion forms coordination bonds with the four nitrogen atoms of cyclam (1,4,8,11-tetraazacyclotetradecane or [14]aneN4) as well as with the nitrogen atom of a deprotonated 5-fluorouracil ion (FU−). Cyclam adopts a trans-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitrogen atoms of the cyclam. FU− engages in intermolecular hydrogen bonding with neighboring FU− molecules and with the cyclam molecule. Full Article text
3 Chlorido(2-{(2-hydroxyethyl)[tris(hydroxymethyl)methyl]amino}ethanolato-κ5N,O,O',O'',O''')copper(II) By journals.iucr.org Published On :: 2024-05-24 The title complex, [Cu(C8H18NO5)Cl] or [Cu(H4bis-tris)Cl], was obtained starting from the previously reported [Cu(H5bis-tris)Cl]Cl compound. The deprotonation of the aminopolyol ligand H5bis-tris {[bis(2-hydroxyethyl)amino]tris(hydroxymethyl)methane, C8H19NO5} promotes the formation of a very strong O—H⋯O intermolecular hydrogen bond, characterized by an H⋯O separation of 1.553 (19) Å and an O—H⋯O angle of 178 (4)°. The remaining hydroxy groups are also engaged in hydrogen bonds, forming R22(8), R44(16), R44(20) and R44(22) ring motifs, which stabilize the triperiodic supramolecular network. Full Article text
3 Octakis(dibutylammonium) decamolybdate(VI) By journals.iucr.org Published On :: 2024-05-31 In the title salt, (C8H20N)8[Mo10O34], the [Mo10O34]8− polyanion is located about an inversion centre and can be considered as a β-type octamolybdate anion to which two additional MoO4 tetrahedra are linked via common corners. The [Mo10O34]8− polyanions are packed in rows extending parallel to [001] and are connected to the dibutylammonium counter-cations through N—H⋯O hydrogen-bonding interactions. Full Article text
3 2-(10-Bromoanthracen-9-yl)-N-phenylaniline By journals.iucr.org Published On :: 2024-05-31 In the title compound, C26H18BrN, the central benzene ring makes dihedral angles with its adjacent anthracene ring system and pendant benzene ring of 87.49 (13) and 62.01 (17)°, respectively. The N—H moiety is sterically blocked from forming a hydrogen bond, but weak C—H⋯π interactions occur in the extended structure. Full Article text
3 Tetrakis(2,4,6-trimethylanilido)tin(IV) By journals.iucr.org Published On :: 2024-05-31 Transamination of Sn(NMe2)4 with H2NMes (Mes is 2,4,6-trimethylphenyl, C9H11) led to the formation of the title compound, [Sn(C9H12N)4] or Sn(NHMes)4, which crystallizes in the tetragonal space group Poverline{4}21c, with four formula units per unit cell. The molecular structure consists of a central tin(IV) atom, which is surrounded by four NHMes groups. Sn(NHMes)4 possesses crystallographically imposed overline{4} symmetry. The SnN4 coordination polyhedron is best described as a compressed bisphenoid. Full Article text
3 (S)-2-Carboxyethyl l-cysteinyl sulfone By journals.iucr.org Published On :: 2024-05-31 The title compound {systematic name: (2S)-2-azaniumyl-3-[(2-carboxyethane)sulfonyl]propanoate}, C6H11NO6S, forms enantiopure crystals in the monoclinic space group P21 and exists as a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Both the carboxyl groups and the amino group are involved in an extensive multicentered intermolecular hydrogen-bonding scheme. In the crystal, the diperiodic network of hydrogen bonds propagates parallel to (101) and involves interconnected heterodromic R43(10) rings. Electrostatic forces are major contributors to the structure energy, which was estimated by DFT calculations as Etotal = −333.5 kJ mol−1. Full Article text
3 Ilmenite-type Na2(Fe2/3Te4/3)O6 By journals.iucr.org Published On :: 2024-05-31 Na2(Fe2/3Te4/3)O6 (Z = 3) or Na3(FeTe2)O9 (Z = 2), trisodium iron(III) ditellurium(VI) nonaoxide, adopts the ilmenite (FeTiO3, Z = 6) structure type with the Ti site (site symmetry 3.) replaced by Na and the Fe site (site symmetry 3.) replaced by a mixed-occupied (FeIII,TeVI) site in a Fe:Te ratio of 1:2. Whereas the [(Fe,Te)O6] octahedron is only slightly distorted, the [NaO6] octahedron shows much stronger distortions, as revealed by a larger spread of the bond lengths and some distortion parameters. Full Article text
3 Poly[[{μ2-5-[(dimethylamino)(thioxo)methoxy]benzene-1,3-dicarboxylato-κ4O1,O1':O3,O3'}(μ2-4,4'-dipyridylamine-κ2N4:N4')cobalt(II)] dimethylformamide hemisolvate monohydrate] By journals.iucr.org Published On :: 2024-06-04 In the crystal structure of the title compound, {[Co(C11H9NSO5)(C10H9N3)]0.5C3H7NO·H2O}n or {[Co(dmtb)(dpa)]·0.5DMF·H2O}n (dmtb2– = 5-[(dimethylamino)thioxomethoxy]-1,3-benzenedicarboxylate and dpa = 4,4'-dipyridylamine), an assembly of periodic [Co(C11H9NSO5)(C10H9N3)]n layers extending parallel to the bc plane is present. Each layer is constituted by distorted [CoO4N2] octahedra, which are connected through the μ2-coordination modes of both dmtb2– and dpa ligands. Occupationally disordered water and dimethylformamide (DMF) solvent molecules are located in the voids of the network to which they are connected through hydrogen-bonding interactions. Full Article text
3 2-Oxo-2H-chromen-4-yl 3,3-dimethylbutanoate By journals.iucr.org Published On :: 2024-05-31 In the crystal of the title compound, C15H16O4, the molecules are connected through C—H⋯O hydrogen bonds, generating [100] chains, which are crosslinked by weak π–π stacking interactions. Full Article text
3 Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III) By journals.iucr.org Published On :: 2024-06-04 The title compound, [Fe(C84H52N12O4)Cl], crystallizes in space group C2/c. The central FeIII cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position, which completes a slightly distorted square-pyramidal environment. The porphyrin macrocycle shows a characteristic ruffled-shape distortion and the iron atom is displaced out of the porphyrin plane by 0.42 Å with the average Fe—N distance being 2.054 (4) Å; the Fe—Cl bond length is 2.2042 (7) Å. Intermolecular C—H⋯N and C—H⋯O hydrogen bonds occur in the crystal structure. Full Article text
3 (2,5-Dimethylimidazole){N,N',N'',N'''-[porphyrin-5,10,15,20-tetrayltetra(2,1-phenylene)]tetrakis(pyridine-3-carboxamide)}manganese(II) chlorobenzene disolvate By journals.iucr.org Published On :: 2024-06-04 In the title compound, [Mn(C68H44N12O4)(C5H8N2)]·2C6H5Cl, the central MnII ion is coordinated by four pyrrole N atoms of the porphyrin core in the basal sites and one N atom of the 2,5-dimethylimidazole ligand in the apical site. Two chlorobenzene solvent molecules are also present in the asymmetric unit. Due to the apical imidazole ligand, the Mn atom is displaced out of the 24-atom porphyrin mean plane by 0.66 Å. The average Mn—Np (p = porphyrin) bond length is 2.143 (8) Å, and the axial Mn—NIm (Im = 2,5-dimethylimidazole) bond length is 2.171 (8) Å. The structure displays intermolecular and intramolecular N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonding. The crystal studied was refined as a two-component inversion twin. Full Article text
3 (4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate By journals.iucr.org Published On :: 2024-06-07 The title compound, [Ir(C8H12)(C8H15N3)(C18H15P)]BF4, a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group Pc. The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η2 + η2) cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene and a triphenylphosphane ligand with the NHC carbon atom and P atom being cis. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio. Full Article text
3 Triacetonitrile(1,4,7-trimethyl-1,4,7-triazacyclononane)cobalt(II) bis(tetraphenylborate) By journals.iucr.org Published On :: 2024-06-11 The title cobalt(II) complex, [Co(C2H3N)3(C9H21N3)](C24H20B)2 or [(tacn)Co(NCMe)3][BPh4]2, has been characterized by single-crystal X-ray diffraction. It incorporates the well-known macrocyclic tacn (1,4,7-trimethyl-1,4,7-triazacyclononane) ligand, which is coordinated facially to the metal center. The complex crystallizes in space group P21/c with Z = 4. The divalent cobalt ion exhibits a six-coordinate octahedral geometry by one tacn and three acetonitrile ligands. Two non-coordinating tetraphenylborate (BPh4−) anions are also present. Full Article text
3 Bis{(S)-(−)-N-[(2-biphenyl)methylidene]-1-(4-methoxyphenyl)ethylamine-κN}dichloridopalladium(II) By journals.iucr.org Published On :: 2024-06-16 The PdII complex bis{(S)-(−)-N-[(biphenyl-2-yl)methylidene]1-(4-methoxyphenyl)ethanamine-κN}dichloridopalladium(II), [PdCl2(C22H21NO)2], crystallizes in the monoclinic Sohncke space group P21 with a single molecule in the asymmetric unit. The coordination environment around the palladium is slightly distorted square planar. The N—Pd—Cl bond angles are 91.85 (19), 88.10 (17), 89.96 (18), and 90.0 (2)°, while the Pd—Cl and Pd—N bond lengths are 2.310 (2) and 2.315 (2) Å and 2.015 (2) and 2.022 (6) Å, respectively. The crystal structure features intermolecular N—H⋯Cl and intramolecular C—H⋯Pd interactions, which lead to the formation of a supramolecular framework structure. Full Article text
3 Bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate By journals.iucr.org Published On :: 2024-06-18 The interaction between 8-hydroxyquinoline (8HQ, C9H7NO) and naphthalene-1,5-disulfonic acid (H2NDS, C10H8O6S2) in aqueous media results in the formation of the salt hydrate bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate, 2C9H8NO+·C10H6O6S22−·4H2O. The asymmetric unit comprises one protonated 8HQ+ cation, half of an NDS2– dianion symmetrically disposed around a center of inversion, and two water molecules. Within the crystal structure, these components are organized into chains along the [010] and [10overline{1}] directions through O—H⋯O and N—H⋯O hydrogen-bonding interactions, forming a di-periodic network parallel to (101). Additional stabilizing interactions such as C—H⋯O, C—H⋯π, and π–π interactions extend this arrangement into a tri-periodic network structure Full Article text
3 6-[4-(tert-Butyldimethylsilyloxy)phenyl]-1-oxaspiro[2.5]heptane By journals.iucr.org Published On :: 2024-06-21 The title compound, C19H30O2Si, has triclinic (Poverline{1}) symmetry at 100 K. The O atom of the epoxide group has a pseudoaxial orientation and the dihedral angle between the cyclohexyl and benzene rings is 85.80 (8)°. The C—O—Si—Ct (t = tert-butyl) torsion angle is −177.40 (14)°. In the crystal, pairwise C—H⋯O links connect the molecules into inversion dimers featuring R22(8) loops. Full Article text
3 2-(Pyridin-4-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine By journals.iucr.org Published On :: 2024-06-28 The title compound, C15H12BN3, is a type of diazaborinane featuring substitution at 1, 2, and 3 positions in the nitrogen–boron six-membered heterocycle. It is comprised of two almost planar units, the pyridyl ring and the Bdan (dan = 1,8-diaminonaphtho) group, which subtend a dihedral angle of 24.57 (5)°. In the crystal, the molecules are linked into R44(28) hydrogen-bonding networks around the fourfold inversion axis, giving cyclic tetramers. The molecules form columnar stacks along the c axis. Full Article text
3 trans-Diaquatetrakis(tetrahydrofuran-κO)iron(II) μ-carbonyl-tetradecacarbonyltetrachlorido-μ-dimethylsilanediolato-tetragalliumtetrairon(7 Ga–Fe)(Fe–Fe) tetrahydro By journals.iucr.org Published On :: 2024-06-28 The title compound, [Fe(C4H8O)4(H2O)2][Fe4Ga4(C2H6O2Si)Cl4(CO)15]·4C4H8O, consists of an iron(II) cation octahedrally coordinated by two water molecules (trans) with four tetrahydrofurans (THF) at equatorial sites. Two additional THF molecules are hydrogen bonded to each of the water molecules. The dianion of the title compound is an organometallic butterfly complex with a dimethyl siloxane core and two iron-gallium fragments. The lengths of the iron to gallium metal–metal bonds range from 2.3875 (6) to 2.4912 (6) Å. Full Article text
3 Poly[[μ3-2-(benzotriazol-1-yl)acetato-κ3O:O':N3]chlorido(ethanol-κO)cobalt(II)] By journals.iucr.org Published On :: 2024-07-05 In the title compound, [Co(C8H6N3O2)Cl(C2H5OH)]n, the CoII atoms adopt octahedral trans-CoN2O4 and tetrahedral CoCl2O2 coordination geometries (site symmetries overline{1} and m, respectively). The bridging μ3-O:O:N 2-(benzotriazol-1-yl)acetato ligands connect the octahedral cobalt nodes into (010) sheets and the CoCl2 fragments link the sheets into a tri-periodic network. The structure displays O—H⋯O hydrogen bonding and the ethanol molecule is disordered over two orientations. Full Article text
3 Dicarbonyl-1κ2C-μ-chlorido-2:3κ2Cl:Cl-pentachlorido-2κ2Cl,3κ3Cl-[1(η6)-toluene]digallium(III)ruthenium(I)(Ru—Ga) By journals.iucr.org Published On :: 2024-07-09 The title compound, [RuGa2Cl6(C7H8)(CO)2] or [(CO)2(GaCl2)(η6-toluene)Ru]+[GaCl4]−, was isolated from the reaction of Ga2Cl4 with diphenylsilanediol in toluene, followed by the addition of Ru3(CO)12. The compound contains a ruthenium–gallium metal–metal bond with a length of 2.4575 (2) Å. Full Article text
3 [1-(Anthracen-9-ylmethyl)-1,4,7,10-tetraazacyclododecane]chloridozinc(II) nitrate By journals.iucr.org Published On :: 2024-07-12 In the title salt, [ZnCl(C23H30N4)]NO3, the central ZnII atom of the complex cation is coordinated in a square-pyramidal arrangement by four nitrogen atoms from cyclen (1,4,7,10-tetraazacyclododecane) in the basal plane and one chlorido ligand in the apical position. The anthracene group attached to cyclen contributes to the crystal packing through intermolecular T-shaped π interactions. Additionally, the nitrate anion participates in intermolecular N—H⋯O hydrogen bonds with cyclen. Full Article text
3 Bis(ethylenediammonium) μ-ethylenediaminetetraacetato-1κ3O,N,O':2κ3O'',N',O'''-bis[trioxidomolybdate(VI)] tetrahydrate By journals.iucr.org Published On :: 2024-07-12 The title compound, (C2H10N2)2[(C10H12N2O8)(MoO3)2]·4H2O, which crystallizes in the monoclinic C2/c space group, was obtained by mixing molybdenum oxide, ethylenediamine and ethylenediaminetetraacetic acid (H4edta) in a 2:4:1 ratio. The complex anion contains two MoO3 units bridged by an edta4− anion. The midpoint of the central C—C bond of the edta4− anion is located on a crystallographic inversion centre. The independent Mo atom is tridentately coordinated by a nitrogen atom and two carboxylate groups of the edta4− ligand, together with the three oxo ligands, producing a distorted octahedral coordination environment. In the three-dimensional supramolecular crystal structure, the dinuclear anions, the organoammonium counter-ions and the solvent water molecules are linked by N—H⋯Ow, N—H⋯Oedta and O—H⋯O hydrogen bonds. Full Article text
3 Chlorido[(1,2,5,6-η)-cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)rhodium(I) By journals.iucr.org Published On :: 2024-07-23 A new neutral triazole-based N-heterocyclic carbene rhodium(I) complex [RhCl(C8H12)(C8H15N3)], has been synthesized and structurally characterized. The complex crystallizes with two molecules in the asymmetric unit. The central rhodium(I) atom has a distorted square-planar coordination environment, formed by a cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene (NHC) ligand, and a chlorido ligand. The bond lengths are unexceptional. A weak intermolecular non-standard hydrogen-bonding interaction exists between the chlorido and NHC ligands. Full Article text
3 (η6-Benzene)chlorido[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato]ruthenium(II) By journals.iucr.org Published On :: 2024-07-26 The title compound, [Ru(C12H14NO2)Cl(η6-C6H6)], exhibits a half-sandwich tripod stand structure and crystallizes in the orthorhombic space group P212121. The arene group is η6 π-coordinated to the Ru atom with a centroid-to-metal distance of 1.6590 (5) Å, with the (S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolate chelate ligand forming a bite angle of 86.88 (19)° through its N and phenolate O atoms. The pseudo-octahedral geometry assumed by the complex is completed by a chloride ligand. The coordination of the optically pure bidentate ligand induces metal centered chirality onto the complex with a Flack parameter of −0.056. Full Article text
3 Diisobutylammonium triphenyl(2-thiolatoacetato-κ2O,S)stannate(IV) By journals.iucr.org Published On :: 2024-08-09 Crystals of the title salt, (C8H20N)[Sn(C6H5)3(C2H2O2S)], comprise diisobutylammonium cations and mercaptoacetatotriphenylstannate(IV) anions. The bidentate binding mode of the mercaptoacetate ligand gives rise to a five-coordinated, ionic triphenyltin complex with a distorted cis-trigonal–bipyramidal geometry around the tin atom. In the crystal, charge-assisted ammonium-N—H⋯O(carboxylate) hydrogen-bonding connects two cations and two anions into a four-ion aggregate. Two positions were resolved for one of the phenyl rings with the major component having a site occupancy factor of 0.60 (3). Full Article text
3 [(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate By journals.iucr.org Published On :: 2024-08-02 A new, cationic N-heterocyclic carbene RhI complex with a tetrafluoridoborate counter-anion, [Rh(C8H12)(C8H15N3)(C18H15P)]BF4, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit. Each complex cation exhibits a distorted square-planar conformation around the RhI atom. Bond lengths and bond angles are as expected for an Rh–NHC complex. There are several close, non-standard C—H⋯F hydrogen-bonding interactions between the ions. One of the tetrafluoridoborate anions shows statistical disorder of the F atoms. Full Article text
3 4-[(2-Phenylethyl)amino]benzoic acid By journals.iucr.org Published On :: 2024-08-06 The title compound, C15H15NO2, crystallizes with two molecules in the asymmetric unit. In the crystal, the two molecules associate to form an acid–acid dimer by pairwise O—H⋯O hydrogen bonds. Full Article text
3 Redetermined structure of 4-(benzyloxy)benzoic acid By journals.iucr.org Published On :: 2024-08-06 In the title compound, C14H14O3, the dihedral angle between the aromatic rings is 39.76 (9)°. In the crystal, the molecules associate to form centrosymmetric acid–acid dimers linked by pairwise O—H⋯O hydrogen bonds. The precision of the geometric parameters in the present single-crystal study is about an order of magnitude better than the previous powder diffraction study [Chattopadhyay et al. (2013). CrystEngComm, 15, 1077–1085]. Full Article text
3 Dichloridotetrakis(3-methoxyaniline)nickel(II) By journals.iucr.org Published On :: 2024-08-13 The reaction of nickel(II) chloride with 3-methoxyaniline yielded dichloridotetrakis(3-methoxyaniline)nickel(II), [NiCl2(C7H9NO)4], as yellow crystals. The NiII ion is pseudo-octahedral with the chloride ions trans to each other. The four 3-methoxyaniline ligands differ primarily due to different conformations about the Ni—N bond, which also affect the hydrogen bonding. Intermolecular N—H⋯ Cl hydrogen bonds and short Cl⋯Cl contacts between molecules link them into chains parallel to the b axis. Full Article text
3 Methyl 2-[(Z)-5-bromo-2-oxoindolin-3-ylidene]hydrazinecarbodithioate By journals.iucr.org Published On :: 2024-08-16 The title compound, C10H8BrN3OS2, a brominated dithiocarbazate imine derivative, was obtained from the condensation reaction of S-methyldithiocarbazate (SMDTC) and 5-bromoisatin. The essentially planar molecule exhibits a Z configuration, with the dithiocarbazate and 5-bromoisatin fragments located on the same sides of the C=N azomethine bond, which allows for the formation of an intramolecular N—H⋯Ob (b = bromoisatin) hydrogen bond generating an S(6) ring motif. In the crystal, adjacent molecules are linked by pairs of N—H⋯O hydrogen bonds, forming dimers characterized by an R22(8) loop motif. In the extended structure, molecules are linked into a three-dimensional network by C—H⋯S and C—H⋯Br hydrogen bonds, C—Br⋯S halogen bonds and aromatic π–π stacking. Full Article text
3 Bis[μ-3-(pyridin-2-yl)pyrazolato]bis[acetato(3,5-dimethyl-1H-pyrazole)nickel(II)] By journals.iucr.org Published On :: 2024-08-30 The title compound, [Ni2(C8H6N3)2(C2H3O2)2(C5H8N2)2] or [Ni(μ-OOCCH3)(2-PyPz)(Me2PzH)]2 (1) [2-PyPz = 3-(pyridin-2-yl) pyrazole; Me2PzH = 3,5-dimethyl pyrazole] was synthesized from Ni(OOCCH3)2·4H2O, 2-PyPzH, Me2PzH and triethylamine as a base. Compound 1 {[Ni2(C30H34N10Ni2O4)]} at 100 K has monoclinic (P21/n) symmetry and the molecules have crystallographic inversion symmetry. Molecules of 1 comprise an almost planar dinuclear NiII core with an N4O2 coordination environment. The equatorial plane consists of N3,O coordination derived from one of the bidentate acetate O atoms and three of the N atoms of the chelating 2-PyPz ligand while the axial positions are occupied by neutral Me2PzH and the second O atom of the acetate unit. The Ni atoms are bridged by the nitrogen atom of a deprotonated 2-PyPz ligand. Compound 1 exhibits various inter- and intramolecular C—H⋯O and N—H⋯O hydrogen bonds. Full Article text
3 Bis(2-carboxyquinolinium) hexachloridostannate(IV) dihydrate By journals.iucr.org Published On :: 2024-08-30 In the hydrated title salt, (C10H8NO2)2[SnCl6]·2H2O, the tin(IV) atom is located about a center of inversion. In the crystal structure, the organic cation, the octahedral inorganic anion and the water molecule of crystallization interact through O—H⋯O, N—H⋯O and O—H⋯Cl hydrogen bonds, supplemented by weak π–π stacking between neighboring cations, and C—Cl⋯π interactions. Full Article text
3 Pyridinium tosylate By journals.iucr.org Published On :: 2024-08-30 The title compound (systematic name: pyridinium 4-methylbenzenesulfonate), C5H6N+·C7H7O3S−, is the pyridinium salt of para-toluenesulfonic acid. In the crystal, classical N—H⋯O hydrogen bonds as well as C—H⋯O contacts connect the cationic and anionic entities into sheets lying parallel to the ab plane. Full Article text
3 Poly[tris(2-aminobutan-1-ol)copper(II) [hexakis-μ2-cyanido-κ12C:N-tetracopper(I)] bis(2-aminobutan-1-olato)aquacopper(II) monohydrate] By journals.iucr.org Published On :: 2024-08-30 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. Full Article text
3 catena-Poly[[(8-aminoquinoline)cobalt(II)]-di-μ-azido] By journals.iucr.org Published On :: 2024-09-06 The title coordination polymer, [Co(N3)2(C9H8N2)]n, was synthesized solvothermally. The CoII atom exhibits a distorted octahedral [CoN6] coordination geometry with a bidentate 8-aminoquinoline ligand and four azide ligands. Bridging azide ligands result in chains extending along [100]. N—H⋯N hydrogen bonds join the chains to give an extended structure with sheets parallel to (002). Full Article text
3 μ-Chlorido-bis{[1-benzyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene-κC]silver(I)} chloride 1,2-dichloroethane hemisolvate By journals.iucr.org Published On :: 2024-09-10 The title compound, [Ag2(C19H20N2)4]Cl·0.5C2H4Cl2, can be readily generated by treatment of (1-benzyl-3-(2,4,6-trimethylphenyl)imidazolium chloride with sodium bis(trimethylsilyl)amide followed by silver chloride. The molecular structure of the compound was confirmed using NMR spectroscopy and single-crystal X-ray diffraction analysis. The crystal structure of the title compound at 110 K has monoclinic (P21/c) symmetry. The represented silver compound is of interest with respect to antibacterial properties and the structure displays a series of weak intermolecular hydrogen-bonding interactions with the chloride counter-anion. Full Article text
3 Bis[2-(isoquinolin-1-yl)phenyl-κ2N,C1](2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline-κ2N,N')iridium(III) hexafluoridophosphate methanol monosolvate By journals.iucr.org Published On :: 2024-09-06 The title compound, [Ir(C15H10N)2(C19H12N4)]PF6·CH3OH, crystallizes in the C2/c space group with one monocationic iridium complex, one hexafluoridophosphate anion, and one methanol solvent molecule of crystallization in the asymmetric unit, all in general positions. The anion and solvent are linked to the iridium complex cation via hydrogen bonding. All bond lengths and angles fall into expected ranges compared to similar compounds. Full Article text
3 2-Bromoacetamide By journals.iucr.org Published On :: 2024-09-30 The title compound, C2H4BrNO, crystallizes in the monoclinic space group P21/c with one molecule in the asymmetric unit. The almost planar molecules are organized via N—H⋯O hydrogen bonds into a ladder-type network, which can be characterized by the graph sets R22(8) and R24(8). In addition, the molecules are connected by C—H⋯O and C—H⋯Br contacts. Full Article text
3 (E)-1-(3,4-Dimethoxyphenyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one By journals.iucr.org Published On :: 2024-09-06 In the title compound, C26H22N2O3, the dihedral angle between the benzene and pyrazole rings of the chalcone unit is 88.3 (1)°. The pyrazole ring has two attached phenyl rings that form dihedral angles with the pyrazole ring of 22.6 (2) and 40.0 (1)°. In the crystal, pairwise C—H⋯O hydrogen bonds generate R22(20) inversion dimers. Full Article text
3 Redetermined structure of methyl 3-{4,4-difluoro-2-[2-(methoxycarbonyl)ethyl]-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacen-6-yl}propionate By journals.iucr.org Published On :: 2024-09-17 In the title compound, C21H27BF2N2O4, a highly fluorescent boron–dipyrromethene dye, the methylpropionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O interactions link the molecules. Some optical properties are presented. Full Article text
3 (1R,2S,4aR,6S,8R,8aS)-1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid By journals.iucr.org Published On :: 2024-09-17 The molecular structure of C18H28O4, (+)-diplodiatoxin, is described, whereby the absolute configuration of the structure of diplodiatoxin has been confirmed by single-crystal X-ray diffraction. Diplodiatoxin crystallizes in the chiral P43212 space group with one molecule in the asymmetric unit. Full Article text