Crystal structures of binuclear complexes of gadolinium(III) and dysprosium(III) with oxalate bridges and chelating N,N′-bis­(2-oxido­benz­yl)-N,N′-bis­(pyridin-2-ylmeth­yl)ethyl­enedi­amine (bbpen²⁻)

Oxalate-bridged, centrosymmetric binuclear complexes of gadolinium(III) and dysprosium(III) with hexa­dentate bbpen^2– (H₂bbpen = N,N′-bis­(2-hy­droxy­benz­yl)-N,N′-bis­(pyridin-2-ylmeth­yl)ethyl­enedi­amine) are isotypic and were synthesized for structural and magnetic susceptibility studies. The dimeric mol­ecules of the complexes crystallize together with water and methanol mol­ecules, with which they form a variety of weak and medium-strength hydrogen bonds.

Synthesis, crystal structure, spectroscopic features and Hirshfeld surfaces of 2-methyl-3-[(2-methyl­phen­yl)carbamo­yl]phenyl acetate

2-Methyl-3-[(2-methyl­phen­yl)carbamo­yl]phenyl acetate was synthesized, characterized by IR spectroscopy, and its crystal structure was determined from single-crystal data. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds. The two independent mol­ecules in the asymmetric unit adopt different conformations.

Crystal structure of bis­[bis­(1,4,7-tri­aza­cyclo­nonane-κ³N,N′,N′′)chromium(III)] tris­(tetra­chlorido­zincate) monohydrate from synchrotron X-ray data

Each Cr^III cation in the title compound is coordinated by the six N atoms from two 1,4,7-tri­aza­cyclo­nonane (tacn) ligands, displaying a distorted octa­hedral environment. The crystal packing is stabilized by extensive hydrogen-bonding inter­actions involving the N—H groups of the tacn ligands, O—H groups or O atoms of the water mol­ecules and Cl atoms of the [ZnCl₄]²⁻ anions.

Sodium dirubidium citrate, NaRb₂C₆H₅O₇, and sodium dirubidium citrate dihydrate, NaRb₂C₆H₅O₇(H₂O)₂

The crystal structures of sodium dirubidium citrate and sodium dirubidium citrate dihydrate have been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. Both structures contain Na chains and Rb layers, which link to form different three-dimensional frameworks.

Crystal structure of NiFe(CO)₅[tris­(pyridyl­meth­yl)aza­phosphatrane]: a synthetic mimic of the NiFe hydrogenase active site incorporating a pendant pyridine base

The synthesis and the crystal structure of a NiFe complex containing an aza­phosphatrane ligand is discussed. The NiFe(TPAP)(CO)₅ complex contains a pendant pyridine base in close proximity to the NiFe metal center.

Redetermination of the crystal structure of 2-oxo-1,3-thia­zolidin-4-iminium chloride

2-Oxo-1,3-thia­zolidin-4-iminium cations inter­act with a chloride anion via N—H⋯Cl hydrogen bonds, forming a supra­molecular chain. These supra­molecular chains are further extended by weak C—H⋯Cl, C—H⋯O and C—O⋯π inter­molecular inter­actions forming a 3D supra­molecular network.

Crystal structure of strontium perchlorate anhydrate, Sr(ClO₄)₂, from laboratory powder X-ray diffraction data

The crystal structure of Sr(ClO₄)₂ is isotypic with its Ca homologue.

Crystal structure and Hirshfeld surface analysis of 2-(1H-indol-3-yl)ethanaminium acetate hemihydrate

The title mol­ecular salt crystallized with four 2-(1H-indol-3-yl)ethanaminium cations and four acetate anions in the asymmetric unit, together with two water mol­ecules of crystallization.

Crystal structure of bis­(μ₂-tri­phenyl­acetato-κO:κO′)bis­(diiso­butylaluminium)

Single crystals of tetra­isobutybis(μ₂-tri­phenyl­acetato-κO:κO′)dialuminium have been formed in the reaction between tris­(tetra­hydro­furan)­tris­(tri­phenyl­acetato)­neodymium and triiso­butyl­aluminium, Al(iBu)₃, in hexane followed by low-temperature crystallization (243 K) from the reaction mixture.

Crystal structure and Hirshfeld surface analysis of di­methyl (1R*,3aS*,3a¹R*,6aS*,9R*,9aS*)-3a¹,5,6,9a-tetra­hydro-1H,4H,9H-1,3a:6a,9-di­epoxy­phenalene-2,3-di­carboxyl­ate

In the title di­epoxy­phenalene derivative, two di­hydro­furan and two tetra­hydro­furan rings, as well as one cyclo­hexane ring, are fused together with two methyl carboxyl­ate groups in positions 2- and 3-. In the crystal, two pairs of C—H⋯O hydrogen bonds link the mol­ecules to form inversion dimers, enclosing two (6) ring motifs.

Crystal structure and Hirshfeld surface analysis of (E)-1-(4-chloro­phen­yl)-2-[2,2-di­chloro-1-(4-fluoro­phen­yl)ethen­yl]diazene

The dihedral angle between the 4-fluoro­phenyl ring and the 4-chloro­phenyl ring is 56.13 (13)°. In the crystal, mol­ecules are linked by C—H⋯Cl hydrogen bonds stacking in a column along the a axis. The crystal packing is further stabilized by face-to-face π–π stacking inter­actions between the centres of the similar aromatic rings of the adjacent mol­ecules.

(Z)-3-({[3-Meth­oxy-5-(tri­fluoro­meth­yl)phen­yl]imino}meth­yl)benzene-1,2-diol

The mol­ecule of the compound adopts the phenol–imine tautomeric form. In the crystal, mol­ecules are linked via pairs of bifurcated O—H⋯O hydrogen bonds between the phenol OH groups, forming inversion dimers with an (5) ring motif.

A 1:1:1 co-crystal solvate comprising 2,2′-di­thiodi­benzoic acid, 2-chloro­benzoic acid and N,N-di­methyl­formamide: crystal structure, Hirshfeld surface analysis and computational study

The three-component title compound contains a mol­ecule each of 2,2′-di­thiodi­benzoic acid (DTBA), 2-chloro­benzoic acid (2CBA) and di­methyl­formamide (DMF). The mol­ecules are connected via O—H⋯O hydrogen bonds between DTBA and 2CBA mol­ecules, and O—H⋯O hydrogen bonds between the second carb­oxy­lic acid of DTBA and the carbonyl group of the DMF mol­ecule.

The crystal structures of two new coumarin derivatives: 2-(4-{2-[(2-oxo-2H-chromen-4-yl)­oxy]acet­yl}piperazin-1-yl)acetamide and N-(2,4-di­meth­oxy­benz­yl)-2-[(2-oxo-2H-chromen-4-yl)­oxy]acetamide

The crystal structures of two 2-[(2-oxo-2H-chromen-4-yl)­oxy]acetamide derivatives are described and the inter­molecular contacts in the crystals analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.

Acridine form IX

A new polymorph of acridine was obtained during a study of the polymorphism of that mol­ecule. This structure was previously predicted in a computational search.

Crystal structure and Hirshfeld surface analysis of two 5,11-methano­benzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxa­diazo­cine derivatives

In the crystals of 9-bromo-2,5-dimethyl-11,12-di­hydro-5H-5,11-methano­benzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxa­diazo­cine (I) and 7-meth­oxy-5-methyl-2-(pyridin-4-yl)-11,12-di­hydro-5H-5,11-methano­benzo[g] [1,2,4]triazolo[1,5-c][1,3,5]oxa­diazo­cine (II), N—H⋯N hydrogen bonds link the mol­ecules to form inversion dimers in I and chains along the [010] direction in II.

Qu­anti­tative analysis of weak non-covalent inter­actions in (Z)-3-(4-chloro­phen­yl)-2-phenyl­acrylo­nitrile: insights from PIXEL and Hirshfeld surface analysis

The crystal and mol­ecular structures of (Z)-3-(4-chloro­phen­yl)-2-phenyl­acrylo­nitrile are reported and the weak non-covalent inter­actions present in the crystal structure have been investigated.

(E,E)-3-Methyl-2,5-bis­(4-methyl­benzyl­idene)cyclo­penta­none: synthesis, characterization, Hirshfeld surface analysis and anti­bacterial activity

The title compound has been synthesized by a Claisen–Schmidt reaction. The mol­ecular structure is fully extended in the E,E configuration. C—H⋯π inter­actions have a dominant role among the inter­molecular inter­actions.

Crystal structure of 1-hepta­fluoro­tolyl-closo-1,2-dicarbadodeca­borane

The title compound features an intra­molecular hydrogen bond involving the acidic H atom bound to the cage C atom and an ortho-F atom of the hepta­fluoro­tolyl substituent.

N′-(1,3-Benzo­thia­zol-2-yl)benzene­sulfono­hydrazide: crystal structure, Hirshfeld surface analysis and computational chemistry

Two conformationally similar mol­ecules comprise the asymmetric unit of the title compound. In the crystal, hydrazinyl-N—H⋯N(thia­zol­yl) and hydrazinyl-N—H⋯O(sulfon­yl) hydrogen bonds assemble the mol­ecules into an undulating supra­molecular layer parallel to (010).

Crystallographic and spectroscopic character­ization of 4-nitro-2-(tri­fluoro­meth­yl)benzoic acid and 4-nitro-3-(tri­fluoro­meth­yl)benzoic acid

The title compounds, two isomers of nitro tri­fluoro­methyl benzoic acid, each contain a nitro functionality para to the carb­oxy­lic acid group, with the tri­fluoro­methyl substituent ortho to the acid group in the 2-isomer and ortho to the nitro group in the 3-isomer. The regiochemistry with respect to the tri­fluoro­methyl group results in steric inter­actions that rotate the carb­oxy­lic acid group or the nitro group out of the aromatic plane in the 2- and 3-isomer, respectively.