X-ray structure analysis of symmetrically substituted 1,1′-di­formyl­ruthenocene

The crystal and mol­ecular structure of 1,1′-formyl­ruthenocene has been determined. The mol­ecules self-assemble in a two-dimensional structure by C—H⋯O and C—H⋯π inter­actions with cisoid relative orientations of the two formyl groups.

Coordination complexes of chromium(0) with a series of 1,3-di­phenyl-6-aryl­fulvenes

The synthesis and structural properties of a series of chromium tricarbonyl `piano-stool' complexes bearing substituted penta­fulvene ligands were studied. Significant deviation of the exocyclic fulvene double bond from the cyclo­penta­diene plane accompanies coordination. Evidence of non-covalent π-π inter­actions was observed.

4-(4-Acetyl-5-methyl-1H-1,2,3-triazol-1-yl)benzo­nitrile: crystal structure and Hirshfeld surface analysis

The title mol­ecule is twisted with the dihedral angle between the N-bound 4-cyano­phenyl and C-bound acetyl groups of the 1,2,3-triazoyl ring being 60.82 (13)°. The mol­ecular packing is sustained by carbonyl-C=O⋯π(triazo­yl), cyano-C≡N⋯π(triazo­yl) and π–π stacking inter­actions.

Crystal structure and Hirshfeld surface analysis of (2E)-3-(2,4-di­chloro­phen­yl)-1-(2,5-di­chloro­thio­phen-3-yl)prop-2-en-1-one

In the title compound, the 2,5-di­chloro­thio­phene and 2,4-di­chloro­phenyl rings, linked via a prop-2-en-1-one spacer, make a dihedral angle of 12.24 (15)°. Both the thio­phene and benzene rings of adjacent mol­ecules inter­act attractively in a face-to-face manner, forming zigzag sheets lying parallel to the (011) plane.

Crystal structure and luminescent properties of bis­[2,6-di­methyl-3-(pyridin-2-yl-κN)pyridin-4-yl-κC⁴](2,2,6,6-tetra­methylheptane-3,5-dionato-κ²O,O′)iridium(III) ethyl acetate monosolvate

The Ir^III atom in the solvated title complex adopts a distorted octa­hedral geometry coordinated by two C,N-chelating 2,6-dimethyl-3-(pyridin-2-yl)pyridin-4-yl ligands and one O,O′-chelating 2,2,6,6-tetra­methylhepta­ne-3,5-dionate ligand. The title compound shows bright blue–green emission in solution at room temperature.

Hirshfeld surface analysis and crystal structure of 7-meth­oxy-5-methyl-2-phenyl-11,12-di­hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo­cine

In the crystal, classical N—H⋯N hydrogen bonds, weak C—H⋯O hydrogen bonds and weak C—H⋯π inter­actions link the mol­ecules into a three-dimensional supra­molecular network.

Crystal structure of tebipenem pivoxil

The mol­ecular structure of the first orally active carbapenem agent tebipenem pivoxil is described.

The structure of 9-(3-bromo-6-chloro-2-hy­droxy­phen­yl)-10-(2-hy­droxy­ethyl)-3,6-di­phenyl-3,4,5,6,7,9-hexa­hydro-2H-acridine-1,8-dione

The structure of a deca­ahydro­acridine derivative with phenyl substituents at the 3- and 5-positions of the cyclo­hexenone rings is reported. An extensive range of O—H⋯O, C—H⋯O hydrogen bonds augmented by C—H⋯π(ring) hydrogen bonds an O⋯Br halogen bond and an unusual Br⋯π(ring) contact stabilizes the crystal packing.

A new structural model for NiFe hydrogenases: an unsaturated analogue of a classic hydrogenase model leads to more enzyme-like Ni—Fe distance and inter­planar fold

The new structural NiFe hydrogenase model [Ni(L′)FeCp*(CO)][PF₆] [L′ = S—C(Me)=C(Me)—S—(CH₂)₃—S—C(Me)=C(Me)—S] is reported.

Crystal structure of fac-bis­[bis­(pyridin-2-yl)methan­amine]­iron(II) 1,1,3,3-tetra­cyano-2-(di­cyano­methyl­idene)propane-1,3-diide, [Fe(dipa)₂](tcpd)

In the title compound, the Fe^II cation is octa­hedrally coordinated by two dipa ligands and has crystallographic twofold symmetry. The nonplanar polynitrile tcpd²⁻ anion is disordered about an inversion center.

Hexa­aqua­zinc(II) dinitrate bis­[5-(pyridinium-3-yl)tetra­zol-1-ide]

In hexa­aqua­zinc(II) dinitrate 5-(pyridinium-3-yl)tetra­zol-1-ide, the pyridinium and tetra­zolide rings in the zwitterion are nearly coplanar. Several O—H⋯N and N—H⋯O hydrogen-bonding inter­actions exist between the [Zn(H₂O)₆]²⁺ cation and the N atoms of the tetra­zolide ring, and between the nitrate anions and the N—H groups of the pyridinium ring, respectively, giving rise to a three-dimensional network.

Crystal structure of [μ-1κ²C¹,C⁴:2(1,2,3,4-η)-1,2,3,4-tetra­phenyl­buta-1,3-diene-1,4-di­yl]bis­(tri­carbonyl­osmium)(Os—Os)

A crystal structure of the osmole complex (μ-η⁴-C₄Ph₄)Os₂(CO)₆ revealed an eclipsed sawhorse mol­ecular geometry with no bridging or semi-bridging carbonyl ligands.

Crystal structure and Hirshfeld surface analysis of methyl 4-[(E)-2-(5-bromo-2-meth­oxy­benzyl­idene)hydrazin­yl]-3-nitro­benzoate

The title compound is a novel halogen-substituted hydrazine derivative. Intra­molecular N—H⋯O inter­actions form S(6) graph-set motifs, while C—H⋯O and C—H⋯N inter­actions form S(5) graph-set motifs.

Two new Rb–Ga arsenates: RbGa(HAsO₄)₂ and RbGa₂As(HAsO₄)₆

The crystal structures of hydro­thermally synthesized RbGa(HAsO₄)₂ and RbGa₂As(HAsO₄)₆ were solved by single-crystal X-ray diffraction. They both crystallize in related Rc structure types, one of which contains AsO₆ octa­hedra assuming the topological role of M³⁺O₆ octa­hedra.

Crystal structure and redox potentials of the tppz-bridged {RuCl(bpy)}⁺ dimer

The dinuclear complex [(bpy)(Cl)Ru(tppz)Ru(Cl)(bpy)](PF₆)₂ has been synthesized as a catalyst precursor and characterized by X-ray crystallography and cyclic voltammetry.

N-(6-Meth­oxy­pyridin-2-yl)-1-(pyridin-2-ylmeth­yl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis

The title mol­ecule adopts the shape of the letter L as the dihedral angle between the pyridyl rings is 78.37 (5)°. Linear supra­molecular chains are found in the crystal mediated by weak carbonyl-C=O⋯π(triazol­yl) inter­actions.

Crystal structure of a homoleptic zinc(II) complex based on bis­(3,5-diiso­propyl­pyrazol-1-yl)acetate

The compound [(bdippza)₂Zn], where bdippza is bis­(3,5-diiso­propyl­pyrazol-1-yl)acetate, possesses inversion symmetry and the Zn^II atom is located on the special position of the P2₁/c space group. The zinc atom is coordinated by two bdippza ligands resulting in a six-coordinate distorted octa­hedral geometry.

Synthesis, crystal structure and Hirshfeld surface analysis of a 1D coordination polymer catena-poly[[di­aqua­bis­(nicotinamide-κN¹)nickel(II)]-μ-fumarato-κ²O¹:O⁴]

In the crystal, the fumarate dianions bridge the Ni^II cations into polymeric chains propagating along the [101] direction; these polymeric chains are further linked by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds, forming a three-dimensional supra­molecular architecture.

Isomorphous di­ethyl 1-(4-chloro­benz­yl)-4-(4-chloro­phen­yl)-2,2-dioxo-3,4,6,7,8,8a-hexa­hydro-1H-pyrrolo­[2,1-c][1,4]thia­zine-1,3-di­carboxyl­ate and its 1-(4-methyl­benz­yl)-4-(4-methyl­phen­yl)-substituted analogue obeying the chloro–methyl exchange rule

The influence of the substituents in the crystals of the title compounds has not made any significant effect on the crystal packing and inter­molecular hydrogen bonds. The validity of chlorine–methyl exchange rule is confirmed.

Crystal structure of 2,3′-bi­pyridine-2′,6′-dicarbo­nitrile

The asymmetric unit of the title disubstituted 2,3′-bi­pyridine, contains four independent mol­ecules (namely, A, B, C and D). The conformations of the mol­ecules differ, as seen from the dihedral angles between the two pyridine rings in each mol­ecule. They vary from 5.51 (9)° for mol­ecule B to 25.25 (8)° for mol­ecule A.

A structural study of 2,4-di­methyl­aniline derivatives

The crystal structures of two aromatic amines are presented: a hydrogen-bonded brominated aniline, and a piperizine derivative.

One-pot synthesis of (1RS,21SR)-di­ethyl 2-[23-amino-22-eth­oxy­carbonyl-8,11,14-trioxa-25-aza­tetra­cyclo­[19.3.1.0^2,7.0^15,20]penta­cosa-2,4,6,15(20),16,18,22-heptaen-25-yl]but-2-endioate

A new macrocycle obtained by the Michael reaction of aza­crown ether with dimethyl acetyl­enedi­carboxyl­ate was studied by X-ray diffraction, and its potential bioactivity was estimated from the structural data.

Crystal structure of (methanol-κO)[5,10,15,20-tetra­kis­(2-amino­phen­yl)porphyrinato-κ⁴N]zinc(II)–chloro­form–methanol (1/1/1)

The synthesis and crystal structure of 5,10,15,20-tetra­kis α,α,α,α 2-amino­phenyl zinc(II) porphyrin is reported, which is a potent starting material for the synthesis of several other picket fence porphyrins.

Crystal structure and Hirshfeld surface analysis of (E)-5-phenyl-3-[(pyridin-4-yl­methyl­idene)amino]­thia­zolidin-2-iminium bromide monohydrate

In the crystal structure of the title salt, the cations, anions and water mol­ecules are linked into a three-dimensional network, which forms cross layers parallel to the (120) and (20) planes via O—H⋯Br, N—H⋯Br and N—H⋯N hydrogen bonds. C—H⋯π inter­actions also help in the stabilization of the mol­ecular packing.

Bis(3-carbamoylpyridin-1-ium) phosphite mono­hydrate

Two of the constituent mol­ecules in bis­(3-carbamoylpyridin-1-ium) phosphite monohydrate, i.e. the phosphite anion and the water mol­ecule, are situated on the symmetry plane. The mol­ecules are held together by moderate N—H⋯O and O—H⋯N, and weak O—H⋯O and C—H⋯O_carbon­yl hydrogen bonds in which the primary and secondary amine and water H atoms are involved. The H atom directly bonded to the P atom avoids hydrogen bonding, as usual.

Mol­ecular and crystal structure of methyl 4-methyl-2,2-dioxo-1H-2λ⁶,1-benzo­thia­zine-3-carboxyl­ate

The mol­ecular and crystal structures of methyl 4-methyl-2,2-dioxo-1H-2λ⁶,1-benzo­thia­zine-3-carboxyl­ate, which possesses analgesic properties, have been determined

Crystal structure and theoretical studies of two π-conjugated fused-ring chalcones: (E)-1-(anthra­cen-9-yl)-3-(9-ethyl-9H-carbazol-3-yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-[4-(9H-carbazol-9-yl)phen­yl]prop-2-en-1-one

Two chalcones were synthesized in Claisen–Schmidt condensation reactions. In the crystals, π–π inter­actions and weak C—H⋯O and C—H⋯π inter­actions are observed. The effect of these inter­molecular inter­actions in the solid state can be seen inthe difference between the experimental and theoretical optimized geometrical parameters.

Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetra­aqua­trinitrato­neodymium(III) with 3-amino-1,2,4-triazine

The asymmetric unit of the adduct contains a neodymium(III) cation, three coordinated nitrate anions, four coordinated water mol­ecules and three uncoordinated neutraltriazine mol­ecules. The crystal structure consists of a three-dimensional supra­molecular framework held together by a network of O—H⋯O and O—H⋯N hydrogen bonds between the coordinated water mol­ecules, nitrate ions and triazine mol­ecules. The uncoordinated neutral triazine moieties form N—H⋯N hydrogen bonds. Hirshfeld surface and fingerprint plots identify the major contributors to the inter­molecular inter­actions.

Crystal structure of sodium (1S)-D-mannit-1-yl­sulfonate

The title salt, Na⁺·C₆H₁₃O₉S⁻ [systematic name: sodium (1S,2S,3S,4R,5R)-1,2,3,4,5,6-hexa­hydroxy­hexane-1-sulfonate], is formed by reaction of D-mannose with sodium bis­ulfite (sodium hydrogen sulfite) in water. The carbohydrate anions are arranged in a head (–SO₃⁻) to head (–SO₃⁻) arrangement, thereby forming two parallel sheets linked through coordination to sodium ions, with each component sheet containing inter­molecular hydrogen bonds between the anionic residues. Unusually, the double sheets are not connected to neighbouring sets of double sheets, either by ion coordination or inter­molecular hydrogen bonding.

Crystal structure of 2-hy­droxy-3-(prop-2-yn-1-yl)naphthalene-1,4-dione

The naphtho­quinone unit in 2-hy­droxy-3-(prop-2-yn-1-yl)naphthalene-1,4-dione is essentially planar and the linear propargyl group is nearly perpendicular to the naphthalene ring system. In the crystal, O—H⋯O and C—H⋯O hydrogen bonds form an infinite tape structure.

Crystal structures of the hexa­fluorido­phosphate salts of the isomeric 2-, 3- and 4-cyano-1-methyl­pyridinium cations and determination of solid-state inter­action energies

Metathesis of 2-, 3- and 4-cyano-1-methyl­pyridinium iodide with KPF₆ in water generated the corresponding hexa­fluorido­phosphate salts, C₇H₇N₂⁺·PF₆⁻, whose crystal structures were determined. They feature a variety of weak inter­actions (C—H⋯F hydrogen bonds and P—F⋯π inter­actions). Dispersion-corrected density functional theory (DFT-D) calculations were carried out in order to elucidate some of the energetic aspects of the solid-state structures.

Crystal structures of chiral 2-[bis­(2-chloro­eth­yl)amino]-1,3,2-oxaza­phospho­lidin-2-one derivatives for the absolute configuration at phospho­rus

The structures and absolute stereochemistry of two pairs of diastereomeric nitro­gen mustards related to the chemotherapeutic cyclo­phosphamide were determined to test ³¹P NMR chemical shift trends proposed based on the spatial relationship of the bis­(2-chloro­eth­yl)amine moiety and the chiral substituent of the amino alcohol.

Crystal structure of 3-(tri­phenyl­phosphoranyl­idene)-2,5-di­hydro­furan-2,5-dione tetra­hydro­furan monosolvate

The structure of the pseudopolymorph of 3-(tri­phenyl­phospho­ranyl­idene)-2,5-di­hydro­furan-2,5-dione with a THF solvent mol­ecule is described. The compound has a hydrogen-bonded layer structure, and displays C—H⋯O hydrogen bonds connecting mol­ecules of the di­hydro­furan-2,5-dione derivative into chains.

Structural characterization and DFT study of bis­{(S)-2-[(2-hy­droxy­benz­yl)amino]-3-(4-hy­droxy­phen­yl)propano­ato-κ²N,O}(1,10-phenanthroline-κ²N,N′)cadmium(II) tetra­hydrate

In the crystal, the Cd^II atom, located on a twofold rotation axis, is coordinated by three chelating ligands, leading to a distorted octa­hedral CdN₄O₂ coordination sphere.

A resonance-assisted intra­molecular hydrogen bond in compounds containing 2-hy­droxy-3,5-di­nitro­benzoic acid and its various deprotonated forms: redetermination of several related structures

A large number of structural determinations of compounds containing 2-hy­droxy-3,5-di­nitro­benzoic acid and its various deprotonated forms, 2-hy­droxy-3,5-di­nitro­benzoate or 2-carb­oxy-4,6-di­nitro­phenolate, are biased. The reason for the bias follows from incorrectly applied constraints or restraints on the bridging hydrogen, which is involved in the intra­molecular hydrogen bond between the neighbouring carb­oxy­lic/carboxyl­ate and oxo/hy­droxy groups. The present article examines the problem of the location and refinement of such a bridging hydrogen in a number of reported compounds. The analysis of the intra­molecular hydrogen bonding is also discussed.

Na_1.85Mg_1.85In_1.15(PO₄)₃ and Ag_1.69Mg_1.69In_1.31(PO₄)₃ with alluaudite-type structures

The two orthophosphates, Na_1.85Mg_1.85In_1.15(PO₄)₃ and Ag_1.69Mg_1.69In_1.31(PO₄)₃ adopt alluaudite-type structures. Edge-sharing [(In,Mg)O₆] octa­hedra are linked together by PO₄ tetra­hedra, leaving channels in which the Na⁺ or Ag⁺ cations are situated..

Inversion dimers dominate the crystal packing in the structure of tri­methyl citrate (tri­methyl 2-hy­droxy­propane-1,2,3-tri­carboxyl­ate)

The mol­ecular and crystal structure of trimethyl citrate is reported. The formation of inversion is the principal contributor to the crystal packing.

Crystal structure of Ti₈Bi₉O_0.25 containing inter­stitial oxygen atoms

Single crystals of Ti₈Bi₉O_0.25 were grown by using a Bi flux and were investigated in order to clarify the structural changes by O atom occupation at the inter­stital site in the Ti₄ tetra­hedron.

Crystal structure of the [(1,3-dimesityl-1H-imidazol-3-ium-2-yl)methano­lato]copper(II) chloride dimer: insertion of formaldehyde into a copper–carbene bond

The title complex is assumed to have formed via the insertion of formaldehyde into the copper–carbon bond in an N-heterocyclic carbene complex of copper(I) chloride·The Cu—O bond lengths are shorter than those previously reported in structures with the same central Cu₂O₂ motif. The complex displays C—H⋯Cl inter­actions involving the H atoms of the heterocycle backbone and the chloride ligands of a neighbouring mol­ecule.

Crystal structure of (S)-1-O-tert-butyl­diphenyl­silylglycerol: eight chiral mol­ecules in a triclinic cell

In the triclinic crystal form, the mol­ecules are linked by hydrogen bonds into an infinite assembly propagating along the a axis; hydro­phobic tert-butyl and phenyl groups form an external coating of the assembly.

Crystal structure of tetra­kis­(μ₂-(E)-2,4-di­bromo-6-{[2-(pyridin-2-yl)eth­yl]imino­meth­yl}phen­olato)trizinc bis­(perchlorate) aceto­nitrile disolvate

The structure is reported of a complex containing a trinuclear Zn cation lying on a crystallographic twofold axis. It consists of a tetra­hedral Zn^II atom bridging two six-coordinate Zn^II atoms in which the two terminal Zn^II cations adopt distorted octa­hedral geometries and the central Zn^II cation adopts a distorted tetra­hedral geometry.

Crystal structure of bis­(pivaloyl­hydroxamato-κ²O,O′)copper(II)

The mononuclear discrete complex [Cu(pivHA)₂] contains two pivaloyl hydroxamates (pivHA⁻) coordinated to a copper(II) ion in a centrosymmetric trans mode through hydroxamate and carbonyl O atoms. The copper(II) O₄ coordination is square planar.