Crystal structure of 3,14-di­methyl-2,6,13,17-tetra­azoniatri­cyclo­[16.4.0.0^7,12]do­cosane tetra­chloride tetra­hydrate from synchrotron X-ray data

In this hydrated 2,6,13,17-tetra­azoniatri­cyclo­[16.4.0.0^7,12]docosane tetra­chloride salt, the cation lies about an inversion center. In the crystal, N—H⋯Cl, O–H⋯Cl and N—H⋯O hydrogen bonds connect the anions, cations and water mol­ecules, forming a three-dimensional network.

A strongly fluorescent Ni^II complex with 2-(2-hy­droxy­eth­yl)pyridine ligands: synthesis, characterization and theoretical analysis and comparison with a related polymeric Cu^II complex

A novel mononuclear nickel complex coordinated by 2-(2-hy­droxy­eth­yl)pyridine has been synthesized and structurally characterized by X-ray diffraction techniques and photoluminescence spectroscopy. TDDFT calculations have been performed to rationalize the structure explored for this and a related polymeric Cu complex.

Two N,N′-bis­(pyridin-4-yl)pyridine-2,6-dicarboxamide coordination compounds

The title compounds both contain a central metal atom in a distorted octa­hedral geometry coordinated equatorially by four oxygen atoms from water mol­ecules. In the Mn^II complex, the axial positions are occupied by a nitro­gen atom from the ligand and an oxygen atom from the sulfate anion, whereas in the Cd^II complex they contain two nitro­gen atoms from two different ligands and the sulfate anion only serves as the charge-balancing ion. π–π stacking between pyridine rings plays a crucial role in the mol­ecular self-assembly of the two structures.

Crystal structure of aqua­(2-{[2-({2-[bis­(carboxyl­ato-κO-meth­yl)amino-κN]eth­yl}(carboxyl­ato-κO-meth­yl)amino-κN)eth­yl](carb­oxy­meth­yl)aza­niumyl}acetato)­gallium(III) trihydrate

The structure of a Ga^III complex compound with pentetic acid is reported. The complex mol­ecule is a zwitterion and the Ga^III centre is bound in a slightly distorted octa­hedral coordination sphere by two amine N atoms, three carboxyl­ate O atoms and one water O atom.

(2R,3R)-1,4-Dioxa­spiro­[4.4]nonane-2,3-di­carb­oxy­lic and (2R,3R)-1,4-dioxa­spiro­[4.5]decane-2,3-di­carb­oxy­lic acids

The title compounds, (CH₂)_nC₃H₂O(COOH)₂ (n = 4, 5), display inter­molecular hydrogen bonding, forming a two-dimensional framework.

Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-bromo-4-fluoro­phen­yl)-1-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one

The title compound is constructed from two aromatic rings (3-bromo-4-fluoro­phenyl and 3,4-di­meth­oxy­phen­yl), which are linked by a C=C—C(=O)—C enone bridge and form a dihedral angle of 17.91 (17)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds enclosing rings of (14) graph-set motif to form layers parallel to (10).

Redetermination of the solvent-free crystal structure of L-proline

L-proline crystallized, in its zwitterionic form, without the inclusion of any solvent or water mol­ecules through the slow diffusion of diethyl ether into a saturated solution of L-proline in ethanol. In the crystal, the mol­ecules are linked via N—H⋯O hydrogen bonds, resulting in a two-dimensional network.

The crystal structure of (E)-2-ethyl-N-(4-nitro­benzyl­idene)aniline: three-dimensional supra­molecular assembly mediated by C—H⋯O hydrogen bonds and nitro⋯π(arene) inter­actions

The 2-ethyl­phenyl group in the title compound is disordered over two sets of atomic sites and the mol­ecules are linked into a three-dimensional array by a combination of C—H⋯O hydrogen bonds and nitro⋯π(arene) inter­actions.

Crystal structure of a seven-coordinate manganese(II) complex with tris­(pyridin-2-ylmeth­yl)amine (TMPA)

The crystal structure of [Mn(TMPA)(Ac)(CH₃OH)]BPh₄ (TMPA = tris­(pyridin-2-yl­meth­yl)amine, Ac = acetate, BPh₄ = tetra­phenyl­borate) has been determined. The structure reveals a seven-coordinate Mn^II center with distorted, penta­gonal bipyramidal geometry.

Crystal structure and Hirshfeld surface analysis of ethyl (E)-4-[(4-hy­droxy-3-meth­oxy-5-nitro­benzyl­idene)amino]­benzoate

The title Schiff base compound displays a trans configuration with respect to the C=N bond, with the two benzene rings being inclined to each other by 31.90 (12)°.

Crystal structure of limonoid TS3, isolated from Trichilia rubescens

The absolute configurations of the 10 asymmetric carbons involved in the structure of the title limonoid, TS3, have been confirmed by resonant scattering. The roles of the water mol­ecules and the C—H⋯π inter­actions in the crystal packing are highlighted.

Mol­ecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-meth­oxy­phen­yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-meth­oxy­phen­yl)prop-2-en-1-one

The title compounds were synthesized using the Claisen–Schmidt condensation method and characterized by UV–Vis spectroscopy. The geometrical parameters optimized using density functional theory (DFT) calculations show a good correlation with the experimental results. The small HOMO–LUMO energy gaps of 3.11 and 3.07 eV enhances the non-linear responses of these mol­ecular systems.

Crystal structures of di­methyl 5-iodo­iso­phthal­ate and di­methyl 5-ethynyl­iso­phthal­ate

The 5-iodo- and 5-ethynyl-substituted dimethyl isophthalates show mol­ecular frameworks with methyl carboxyl­ate moieties being tilted or perfectly planar with respect to the benzene ring, respectively. Crystal structures feature a three- or two-dimensional supra­molecular aggregation in the iodo and ethynyl derivatives, respectively, supported by C—H⋯I and C—H⋯O hydrogen bonding as well as I⋯O and π–π inter­actions.

Crystal structure of a dinuclear ruthenium(II) complex with a bent CO₂²⁻ bridge

In the complex cation of the title compound, two Ru^II atoms are bridged via the carbon and oxygen atoms of an anionic CO₂^2– carbonite ligand, resulting in an unsymmetrical dinuclear structure.

Three-component reaction between isatoic anhydride, amine and methyl-subs­tituted furyl­acryl­alde­hydes: crystal structures of 3-benzyl-2-[(E)-2-(5-methylfuran-2-yl)vin­yl]-2,3-di­hydro­quinazolin-4(1H)-one, 3-benzyl-2-[(E)-2-(furan-2-yl)-1-methyl­vin­yl]-2,3-di­hydro­quinazolin-4(1H)-one and 3-(furan-2-ylmeth­yl)-2-[(E)-2-(furan-2-yl)-1-methyl­vin­yl]-2,3-di­hydro­quinazolin-4(1H)-one

Three 3-aryl­methyl-2-[(E)-2-(furan-2-yl)vin­yl]-2,3-di­hydro­quinazolin-4-ones – the products of a three-component reaction between isatoic anhydride, amine and furyl-2-methyl­acryl­aldehyde were studied by X-ray diffraction.

Crystal structure of {(E)-2-[(3,4-di­meth­oxy­phenyl­imino)­meth­yl]phenolato-κ²N,O¹}bis­[2-(pyridin-2-yl)phenyl-κ²C¹,N]iridium(III) di­chloro­methane disolvate

The two Ir^III atoms in the title structure have distorted octa­hedral coordination spheres, being C,N-chelated by two main 2-phenyl­pyridine ligands and N,O-chelated by one ancillary 2-[(2,4-di­meth­oxy­phenyl­imino)­meth­yl]phenolato ligand.

Crystal structures of 2-amino­pyridine citric acid salts: C₅H₇N₂⁺·C₆H₇O₇⁻ and 3C₅H₇N₂⁺·C₆H₅O₇³⁻

2-Amino­pyridine and citric acid mixed in 1:1 and 3:1 ratios in ethanol yielded crystals of two 2-amino­pyridine citric acid salts, viz. C₅H₇N₂⁺·C₆H₇O₇⁻ (I) and 3C₅H₇N₂⁺·C₆H₅O₇³⁻ (II). Salt I is formed by the protonation of the pyridine N atom and deprotonation of the central carb­oxy­lic group of the acid, while in II all three carb­oxy­lic groups of the acid are deprotonated and the charges are compensated for by three 2-amino­pyridinium cations.

Single-crystal X-ray diffraction study of a host–guest system comprising monofunctionalized-hy­droxy pillar[5]arene and 1-octa­namine

The crystal structure and supra­molecular inter­actions between a hy­droxy-functionalized pillarene and 1-octa­namine guest mol­ecule, which forms an inter­esting host–guest system, are reported.

The crystal structure of bis­[(E)-4-bromo-2-({[2-(pyridin-2-yl)eth­yl]imino}­meth­yl)phenol]nickel(II) bis­[(E)-4-bromo-2-({[2-(pyridin-2-yl)eth­yl]imino}­meth­yl)phenolato]nickel(II) bis­(perchlorate) methanol monosolvate, a structure containing strong inter-species hydrogen bonds

The title compound, [Ni(C₁₄H₁₂BrN₂O)₂][Ni(C₁₃H₁₂BrN₂O)₂](ClO₄)₂ 2(MeOH) consists of two mononuclear ([Ni(HL)₂]²⁺ and [NiL₂]) complexes linked by strong hydrogen bonding [O⋯O separations of only 2.430 (5) Å], which is the shortest reported to date for such species.

Crystal structure of N-allyl-4-methyl­benzene­sulfonamide

In the crystal structure of the title sulfonamide, inter­molecular N—H⋯O hydrogen bonds are present between sulfonamide groups, as well as offset π–π inter­actions.

Structural analysis of 2-iodo­benzamide and 2-iodo-N-phenyl­benzamide

The mol­ecular and crystal structures of 2-iodo benzamide and 2-iodo-N-phenyl­benzamide are reported. In both crystals, N—H⋯O hydrogen bonds and C—I⋯π(ring) inter­actions stabilize the packing with additional C—H⋯π(ring) contacts found in the latter.

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

In the crystal, the mol­ecules are linked by weak C–H⋯F hydrogen bonds into the supra­molecular inversion dimers.

Crystal structure of a mononuclear copper(II) complex with 2-meth­oxy-N,N-bis­(quinolin-2-yl­meth­yl)­ethyl­amine (DQMEA)

The crystal structure of [Cu(DQMEA)(CH₃CN)](ClO₄)₂ (DQMEA = N,N-bis­(2-quinolylmeth­yl)meth­oxy­ethyl­amine) has been determined. The structure reveals a five-coordinate Cu^II center with a distorted square-pyramidal geometry.

Crystal structures of 2-bromo-1,1,1,3,3,3-hexa­methyl-2-(tri­methyl­sil­yl)tris­ilane and 2-bromo-1,1,1,3,3,3-hexa­iso­propyl-2-(triiso­propyl­sil­yl)tri­silane

The title compounds, I (HypSiBr), and II (TipSiBr), crystallized in the cubic space group Pa and the triclinic space group P, respectively. In both structures the central silicon atom is sterically hindered with bond angles that deviate from the expected 109.5° of a tetra­hedron.

Crystal structure and Hirshfeld surface analysis of N,N′-bis­(3-tert-butyl-2-hy­droxy-5-methyl­benzyl­idene)ethane-1,2-di­amine

The title mol­ecule adopts the phenol–imine form. Two intra­molecular O—H⋯N hydrogen bonds each generate an S(6) ring motif. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules into inversion dimers.

{N¹-[2-(Butyl­selan­yl)benz­yl]-N²,N²-di­methyl­ethane-1,2-di­amine}­dichlorido­mercury(II)

In the structure of C₁₆H₂₈N₂SeHgCl₂ the mercury atom is coordinated through two chloride anions, a nitro­gen atom and a selenium atom to make up an unusual HgNSeCl₂ coordination sphere with an additional long Hg⋯N inter­action.

Crystal structure of disilver(I) dizinc(II) iron(III) tris­(orthovanadate) with an alluaudite-type structure

The transition metal orthovanadate, Ag₂Zn₂Fe(VO₄)₃, crystallizes in an alluaudite-type structure. Zn^II and Fe^III atoms are statistically occupied on one general site.

Crystal structure and Hirshfeld surface analysis of 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl­benzene­sulfonate

The asymmetric unit consists of a 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methyl­benzoate anion. The protonated nitro­gen and amino group nitro­gen atoms are involved in hydrogen bonding with the sulfonate oxygen atoms through a pair of inter­molecular N—H⋯O hydrogen bonds. The inversion-related mol­ecules are further linked by four N—H⋯O inter­molecular inter­ations to produce a complementary DDAA hydrogen-bonded array. Hirshfeld surface analysis was employed to further examine the inter­molecular inter­actions.

M⁺M³⁺₂As(HAsO₄)₆ (M⁺M³⁺ = TlGa, CsGa, CsAl): three new metal arsenates containing AsO₆ octa­hedra

The crystal structures of hydro­thermally synthesized TlGa₂As(HAsO₄)₆, CsGa₂As(HAsO₄)₆ and CsAl₂As(HAsO₄)₆ were solved by single-crystal X-ray diffraction. They all crystallize in the RbAl₂As(HAsO₄)₆ structure type (Rc). The three compounds contain AsO₆ octa­hedra assuming the topological role of M³⁺O₆ octa­hedra.

Crystal structure and Hirshfeld surface analysis of (E)-3-[(2,3-di­chloro­benzyl­idene)amino]-5-phenyl­thia­zolidin-2-iminium bromide

In the crystal, the cations and anions stacked along the b-axis direction are linked by C—H⋯Br and N—H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, weak C—H⋯π (ring) inter­actions, which only involve the minor disorder component. Inversion-related Cl⋯Cl halogen bonds and C—Cl⋯π (ring) contacts also help to stabilize the packing.

Crystal structures of Z–Gly–Aib–O⁻·0.5Ca²⁺·H₂O and Z–Gly–Aib–OH

Two deprotonated mol­ecules of Z–Gly–Aib⁻ form a complex with one Ca^II ion, which assumes a distorted octa­hedral conformation, whereas the respective metal-free, neutral and symmetry-inverted dipeptides Z–Gly–Aib–OH are mutually hydrogen-bonded.

Crystal structure analysis of [5-(4-meth­oxy­phen­yl)-2-methyl-2H-1,2,3-triazol-4-yl](thio­phen-2-yl)methanone

The mol­ecular conformation is stabilized via intra­molecular C—H⋯O and C—H⋯N contacts. The supra­molecular structure is mainly governed by C—H⋯N hydrogen-bonded centrosymmetric dimers, C—H⋯O and C—H⋯S hydrogen bonds and S⋯π stacking inter­actions, which together lead to the formation of a layered crystal packing.

Crystal structure of tetra­kis­(1,1,1,5,5,5-hexa­fluoro­acetyl­acetonato)hafnium(IV)

The crystal structure of the square-anti­prismatic complex tetra­kis­(1,1,1,5,5,5-hexa­fluoro­acetyl­acetonato)hafnium(IV) is reported.