Supra­molecular inter­actions in the 1:2 co-crystal of 4,4′-bi­pyridine and 3-chloro­thio­phene-2-carb­oxy­lic acid

The asymmetric unit comprises of one 3-chloro­thio­phene-2-carb­oxy­lic acid (3TPC) and one half of a 4,4′-bi­pyridine (BPY) mol­ecule linked together via an O–H⋯N hydrogen bond.

Crystal structure of 9,9′-{(1E,1′E)-[1,4-phenyl­enebis(aza­nylyl­idene)]bis­(methanylyl­idene)}bis­(2,3,6,7-tetra­hydro-1H,5H-pyrido[3,2,1-ij]quinolin-8-ol)

The whole mol­ecule of the title compound is generated by inversion symmetry; the central benzene ring being situated about a crystallographic inversion center. The aromatic ring of the julolidine moiety is inclined to the central benzene ring by 33.70 (12)°, and the conformation about the C=N bonds is E. There are two intra­molecular O—H⋯N hydrogen bonds in the mol­ecule, generating S(6) ring motifs.

Crystal structures of 2-acetyl-4-ethynylphenol and 2-acetyl-4-(3-hy­droxy-3-methylbut-1-yn-1-yl)phenol

Crystal structures of two 4-substituted derivatives of 2-acetyl­phenol are discussed comparatively with reference to modes of hydrogen bonding.

Crystal structure of trans-di­aqua­bis­(4-cyano­benzoato-κO)bis­(N,N-di­ethyl­nicotinamide-κN)zinc(II)

In the crystal, the title centrosymmetric Zn^II complex mol­ecules are linked by O—H⋯O hydrogen bonds into supra­molecular chains propagating along the [110] direction.

Crystal structure of 2-[2-(2,5-di­chloro­benz­yloxy)-2-(furan-2-yl)eth­yl]-2H-indazole

In the title compound, the indazole ring system is oriented at dihedral angles of 25.04 (4) and 5.10 (4)° o the furan and benzene rings, respectively

Crystal structure of 3,4a,7,7,10a-penta­methyl-3-vinyl­dodeca­hydro-1H-benzo[f]chromen-9-ol isolated from Sideritis perfoliata

In the two independent mol­ecules in the asymmetric unit of the title compound, the cyclo­hexane rings adopt a chair conformation, while the oxane rings are also puckered. In the crystal, O—H⋯ O hydrogen bonds connect adjacent mol­ecules, forming a C(6) helical chain running along the [100] direction.

Crystal structure of (OC)₅W(μ-dppe)W(CO)₅

In the title complex two W(CO)₅ moieties are bridged by a bis­(di­phenyl­phosphan­yl)ethane (dppe) ligand. Both tungsten atoms have a slightly distorted octa­hedral coordination.

Crystal structure of a second polymorph of tricarbon­yl(N-methyl­pyridine-2-carboxamide-κ²N¹,O)(thio­cyanato-κN)rhenium(I)

The second polymorph (monoclinic form) of the [Re(NCS){LH(Me)_NO}(CO)₃] complex, where LH(Me)_NO is N-methyl­pyridine-2-carboxamide, has been obtained and structurally characterized by X-ray diffraction and supported by DFT calculations.

(Tris{2-[(5-chloro-2-oxido­benzyl­idene-κO)amino-κN]eth­yl}amine-κN)­ytterbium(III): crystal structure and Hirshfeld surface analysis

The title compound features an amine-N-capped octa­hedral coordination geometry for Yb^III defined by an N₄O₃ donor set. The packing features supra­molecular layers sustained by C—H⋯O, C—H⋯π(ar­yl) and C—Cl⋯π(ar­yl) inter­actions.

Crystal structure of μ-4-oxidobenzoato-κ²O¹:O⁴-bis­[bis­(1,10-phenanthroline-κ²N,N′)copper(II)] bis­(4-hy­droxy­benzoate) 7.5-hydrate

In the hydrated complex composed of dinuclear Cu^II complex cations, uncoordinated 4-hy­droxy­benzoate anions and water mol­ecules of crystallization, the Cu^II ions are bridged by a 4-oxidobenzoate ligand, each metal ion is five-coordinated by two chelated 1,10-phenanthroline (phen) mol­ecules and one anion O atom in distorted trigonal bipyramid geometry.

Crystal structure of di­chlorido­{2-methyl-2-[(pyridin-2-ylmeth­yl)amino]­propan-1-ol-κ³N,N′,O}copper(II) from synchrotron data

The Cu^II ion in the title compound shows a distorted square-pyramidal coordination geometry with two N and one O atoms of the mpmapOH ligand and two Cl anions. In the crystal, mol­ecules are connected by hydrogen bonds and π–π inter­actions, forming a strong supra­molecular network along the a-axis direction.

Synthesis and crystal structure of 4-(2-ammonio­eth­yl)morpholin-4-ium di­chlorido­diiodido­cadmate/chlorido­tri­iodido­cadmate (0.90/0.10)

The crystal structure of a new inorganic–organic hybrid material, (C₆H₁₆N₂O)[CdCl_1.90I_2.10], consists of 4-(2-ammonio­eth­yl)morpholin-4-ium cations and di­chlorido­diiodido­cadmate/chlorido­tri­iodido­cadmate (0.90/0.10) anions connected by hydrogen bonds into a three-dimensional network.

Crystal structure of an aryl cyclo­hexyl nona­noid, an anti­proliferative mol­ecule isolated from the spice Myristica malabarica

An aryl cyclo­hexyl nona­noid, an anti­proliferative compound, has been extracted from spice from M. myristica using gradient solvent elution. In the crystal, inter­molecular hy­droxy O—H⋯O_carbon­yl hydrogen-bonding inter­actions generate large 36-membered centrosymmetric cyclic dimers, which are then extended into one-dimensional ribbons along [11].

Isotypic Mn^II and Fe^II binuclear complexes of the ligand 5,6-bis­(pyridin-2-yl)-pyrazine-2,3-di­carb­oxy­lic acid

The reaction of manganese dichloride and iron dichloride with the ligand 5,6-bis­(pyridin-2-yl)pyrazine-2,3-di­carb­oxy­lic acid leads to the formation of isotypic binuclear complexes which have a cage-like structure.

Crystal structure of cis-di­chlorido­(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ⁴N)chromium(III) (oxalato-κ²O¹,O²)(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ⁴N)chromium(III) bis­(perchlorate) from synchrotron data

Two Cr^III ions (each with site symmetry 2..) in the title compound have a distorted octa­hedral coordination environment with four N atoms of a cyclam ligands and two chloride ions or one oxalate bidentate ligand in a cis position whereby the cyclam ligands adopt a cis-V conformation. The crystal packing is stabilized by extensive hydrogen-bonding inter­actions among the cyclam N–H groups, the Cl ligands, and O atoms of the oxalate and ClO₄⁻ anions.

Crystal structure and fluorescence properties of catena-poly[[(2,2′-bi-1H-imidazole-κ²N,N′)cadmium]-di-μ-chlorido]

The title complex shows selective sensitivity to detecting nitro­benzene in DMF media due to the fluorescent quenching.

Crystal structure of poly[{μ₃-(E)-3-[3-(carboxyl­atometh­oxy)phen­yl]acrylato-κ³O,O′:O′′:O′′′}[μ₂-3-(pyridin-4-yl)-1H-pyrazole-κ²N:N′]cobalt(II)]

A two-dimensional polymeric structure based on (E)-3-(3-(carb­oxy­meth­oxy)phen­yl)acrylic acid (H₂L) and 3-(pyridin-4-yl)pyrazole (pp) ligands, has been successfully synthesized under solvothermal conditions. In the crystal, helical chains formed by pp and L ligands connected to the Co metal, propagate parallel to the a axis.

Crystal structures of the two epimers from the unusual thermal C6-epimerization of 5-oxo-1,2,3,5,5a,6,7,9b-octa­hydro-7,9a-ep­oxy­pyrrolo­[2,1-a]iso­indole-6-carb­oxy­lic acid, 5a(RS),6(SR),7(RS),9a(SR),9b(SR) and 5a(RS),6(RS),7(RS),9a(SR),9b(SR)

The two epimers from the unusual thermal C6-epimerization of 5-oxo-1,2,3,5,5a,6,7,9b-octa­hydro-7,9a-ep­oxy­pyrrolo­[2,1-a]iso­indole-6-carb­oxy­lic acid, 5a(RS),6(SR),7(RS),9a(SR),9b(SR) and 5a(RS),6(RS),7(RS),9a(SR),9b(SR) have similar geometries but differ in their hydrogen-bonded crystal-packing modes

Crystal structure of Na₂HfSi₂O₇ by Rietveld refinement

A new sodium hafnium disilicate was detected as an major inter­mediate product of a global reaction between borosilicate glass and hafnium. The composition of this phase was determined to be Na₂HfSi₂O₇ by laboratory powder diffraction and Rietveld refinement.

Glycine zinc sulfate penta­hydrate: redetermination at 10 K from time-of-flight neutron Laue diffraction

We report a redetermination based on single-crystal neutron diffraction data and Raman spectra for glycine zinc sulfate penta­hydrate.

A non-solvated form of [(Z)-O-methyl-N-(2-methyl­phen­yl)­thio­carbamato-κS](tri­phenyl­phosphane-κP)gold(I): crystal structure and Hirshfeld surface analysis

A near linear geometry for the gold(I) atom defined by a P, S donor set is found in the title compound; an intra­molecular Au⋯O short contact is noted. Supra­molecular layers sustained by C—H⋯π and π—π inter­actions feature in the crystal.

Crystal structure of N,N′-bis­(pyridin-4-ylmeth­yl)cyclo­hexane-1,4-di­ammonium dichloride dihydrate

In the title salt, C₁₈H₂₆N₄²⁺2·Cl⁻·2H₂O, the N,N-bis­(pyridin-4-ylmeth­yl)cyclo­hexane-1,4-di­ammonium dication lies on a crystallographic inversion center, and the central cyclo­hexyl ring adopts a chair conformation. In the crystal, dications, anions and solvent water mol­ecules are connected via N/C/O—H⋯Cl and N—H⋯O hydrogen bonds and C—H⋯π inter­actions, forming a three-dimensional network.

Hydrogen bonding, π–π stacking and van der Waals forces-dominated layered regions in the crystal structure of 4-amino­pyridinium hydrogen (9-phosphono­non­yl)phospho­nate

The structure of the title mol­ecular salt, [C₅H₇N₂][(HO)₂OP(CH₂)₉PO₂(OH)], shows a three-dimensional network with hydrogen bonding, π–π stacking, and van der Waals forces-dominated layered regions.

The crystal structure of 6-(4-chloro­phen­yl)-2-(4-methyl­benz­yl)imidazo[2,1-b][1,3,4]thia­diazole-5-carbaldehyde

The title imidazo[2,1-b][1,3,4]thia­diazole derivative is non-planar, with the 4-methyl­benzyl and chloro­phenyl rings being inclined to the imidazo[2,1-b][1,3,4]thia­diazole ring system by 64.5 (1) and 3.7 (1)°, respectively.

Crystal structure, solvothermal synthesis, thermogravimetric studies and DFT calculations of a five-coordinate cobalt(II) compound based on the N,N-bis­(2-hy­droxy­eth­yl)glycine anion

The mol­ecular structure of the title compound confirms the findings of FTIR, elemental analysis, ESI–MS analysis and TG analysis. By using the density functional theory (DFT) (B3LYP) method with 6-31G(d) basis set, the structure has been calculated and optimized. In the crystal, two types of O—H⋯O hydrogen bonds connect the mol­ecules, forming a two-dimensional network parallel to (001).

A second triclinic polymorph of azimsulfuron

The title compound crystallizes with two mol­ecules in the asymmetric unit, each mol­ecule adopting a `boxing-glove' shape.

Crystal structure of 2-chloro-1,3-(2,6-diiso­propyl­phen­yl)-4,5-di­hydro-1H-imidazol-3-ium tetra­kis­(3,5-tri­fluoro­methyl­phen­yl)borate

The salt compound presented is an example of a 2-chloro imidazolidinium structure where the formerly carbene carbon has a trigonal–planar geometry.

Crystal structure of a mixed-ligand silver(I) complex of the non-steroidal anti-inflammatory drug diclofenac and pyrimidine

The coordination polymeric silver(I)–diclofenac complex including pyrimidine is based on a centrosymmetric carboxyl­ate O:O′-bridged dinuclear unit which is extended through N-atom donors of the pyrimidine ligand into a two-dimensional layered structure

[N-Benzyl-N-(2-phenyl­eth­yl)di­thio­carbamato-κ²S,S′]tri­phenyl­tin(IV) and [bis­(2-meth­oxy­eth­yl)di­thio­carbamato-κ²S,S′]tri­phenyl­tin(IV): crystal structures and Hirshfeld surface analysis

Heavily distorted trigonal–pyramidal coordination geometries, each based on a C₃S₂ donor set and with the loosely bound S atom approximately trans to one of the ipso-C atoms, are found in the title compounds (C₆H₅)₃Sn[S₂CN(Ben)CH₂CH₂Ph] and (C₆H₅)₃Sn[S₂CN(CH₂CH₂OMe)₂].

Crystal structure of bis­(azido-κN)bis­(quinolin-8-amine-κ²N,N′)iron(II)

Exploring the role of azido anions led to the structure of this heteroleptic Fe complex with two azide ions and two quinolin-8-amine ligands.

Crystal structure of di­aqua­bis­(2-chloro­pyridine-κN)bis­(thio­cyanato-κN)nickel(II)

The crystal structure of the title compound consists of discrete octa­hedral complexes that are linked by inter­molecular O—H⋯S, C—H⋯Cl, C—H⋯S and C—H⋯Cl hydrogen bonding.

Synthesis and crystal structure of bis­(1-{[(quinolin-8-yl)imino]methyl}pyrene-κ²N,N′)silver(I) tri­fluoro­methane­sulfonate

In the title salt, [Ag(qPyr)₂]CF₃SO₃ where qPyr = 1-(quinoline-2-yl­methyl­ene)amino­pyrene, the Ag^I atom exhibits a distorted tetra­hedral coordination by two chelating 1-(quinoline-2-yl­methyl­ene)amino­pyrene ligands.

Crystal structures of di­aquadi-μ-hydroxido-tris­[tri­methyl­tin(IV)] diformatotri­methyl­stannate(IV) and di-μ-hydroxido-tris­[tri­methyl­tin(IV)] chloride monohydrate

The title compounds are partially condensed products of hydrolysed tri­methyl­tin chloride. In the two structures, short cationic tris­tannatoxanes (C₉H₂₉O₂Sn₃) are bridged by a diformatotri­methyl­tin anion or a chloride anion.

Crystal structure of N,N′-bis­[2-((benzyl){[5-(di­methyl­amino)naph­tha­len-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-di­chloro­benzene tris­olvate

In the structure of the title compound, cooperative C—H⋯O=C, C—H⋯π and offset π–π inter­actions generate supra­molecular nanotubes which accommodate the 2,3-di­chloro­benzene solvent mol­ecules.

Crystal structure and C—H⋯F hydrogen bonding in the fluorinated bis-benzoxazine: 3,3′-(ethane-1,2-di­yl)bis­(6-fluoro-3,4-di­hydro-2H-1,3-benzoxazine)

The packing of the title benzoxazine derivative features C—H⋯F hydrogen bonds, which form a sheet structure further linked via weak C—H⋯π hydrogen bonds.

Bis[2-(2-hy­droxy­benzoyl­hydrazono)­propionato]nickel(II) trihydrate. Erratum

Erratum to Acta Cryst. (2007), E63, m2664.