Aquabromo(6‐carboxypyridine‐2‐carboxylato‐O,N,O′)mercury(II)

The title compound, [HgBr(C₇H₄NO₄)(H₂O)], was obtained by the reaction of an aqueous solution of mercury(II) bromide and pyridine‐2,6‐di­carboxylic acid (picolinic acid, dipicH₂). The shortest bond distances to Hg are Hg—Br 2.412 (1) Å and Hg—N 2.208 (5) Å; the corresponding N—Hg—Br angle of 169.6 (1)° corresponds to a slightly distorted linear coordination. There are also four longer Hg—O interactions, three from dipicH^? [2.425 (4) and 2.599 (4) Å within the asymmetric unit, and 2.837 (4) Å from a symmetry‐related mol­ecule] and one from the bonded water mol­ecule [2.634 (4) Å]. The effective coordination of Hg can thus be described as 2+4. The mol­ecules are connected to form double‐layer chains parallel to the y axis by strong O—H?O hydrogen bonds between carboxylic acid groups of neighbouring mol­ecules, and by weaker hydrogen bonds involving both H atoms of the water mol­ecule and the O atoms of the carboxylic acid groups.     

catena‐Poly[[aqua­bis(1H‐benzimidazole‐κN3)manganese(II)]‐μ‐adipato]

In the title polymeric complex, [Mn(C₆H₈O₄)(C₇H₆N₂)₂(H₂O)]_n, the Mn^II atom is surrounded by two adipate dianions, two benzimidazole mol­ecules and one coordinated water mol­ecule. The Mn atoms and coordinated water mol­ecule are located on a twofold axis, and the bridging adipate ligand is located on an inversion center. The adipate dianions bridge neighboring Mn^II atoms to form polymeric chains. Each Mn^II atom is seven‐coordinate, the longest Mn—O bond length being 2.5356 (16) Å.     

Methyl 1‐(4‐chloro­benzyl)‐2‐(4‐methyl­piperazin‐1‐yl)‐1H‐benz­imidazole‐5‐carboxyl­ate hemihydrate

The title compound, C₂₁H₂₃ClN₄O₂·0.5H₂O, contains two independent mol­ecules in the asymmetric unit. In each mol­ecule the piperazine ring adopts a chair conformation; the deviations of the piperazine N atoms from the best plane through the remaining four C atoms are ?0.678 (3) and 0.662 (3) Å in mol­ecule A, and 0.687 (3) and ?0.700 (3) Å in mol­ecule B. The mol­ecules are linked by two hydrogen bonds of the O—H?N type involving the O atom of the water mol­ecule of crystallization.     

Hydro­gen‐bonded supramolecular motifs in 4,4′‐bipyridinium 8‐hydroxy‐7‐iodo­quinoline‐5‐sulfonate dihydrate

In the title compound, C₁₀H₉N₂⁺·C₉H₅INO₄S⁻·2H₂O, the 4,4′‐bi­pyridine mol­ecule is protonated at one of the pyridine N atoms. These moieties self‐assemble into a supramolecular chain along the a axis through N—H⋯N hydrogen bonds. The quinolinol OH group acts as a donor with respect to a sulfonate O atom [O—H⋯O(sulfonate)] and acts as an acceptor with respect to a C—H group of ferron [C—H⋯O(hydroxy)], forming a supramolecular chain along the b axis. These two types of supramolecular chains (one type made up of bi­pyridine motifs and the other made up of sulfoxine motifs) interact viaπ–π stacking, generating a three‐dimensional framework. These chains are further crosslinked by C—­H⋯O hydrogen bonds and O—H⋯O hydrogen bonds involving water mol­ecules.     

Bis(μ‐1,10‐phenanthrolin‐2‐olato‐κ3N,N′:O)­dicopper(I)(Cu—Cu) monohydrate

The crystal structure of the title compound, [Cu₂(C₁₂H₇­N₂O)₂]·H₂O, shows that this dinuclear complex has shorter Cu—N, Cu—O and Cu—Cu distances within the coordination sphere than similar reported complexes. The complex mol­ecule is located on a centre of symmetry and the water mol­ecule is on a twofold axis of the space group C2/c. The discrete complex mol­ecules are extended into a two‐dimensional supramolecular array viaπ–π stacking interactions, intermolecular Cu⋯Cu interactions and C—H⋯O hydrogen bonds.     

Aqua(2,2′‐di­amino‐4,4′‐bi‐1,3‐thia­zole‐κ2N,N′)(imino­diacetato‐κ3O,N,O′)­chromium(III) chloride mono­hydrate

Crystals of the title compound, [Cr(C₄H₅NO₄)(C₆H₆N₄S₂)(H₂O)]Cl·H₂O, consist of Cr^III complex cations, Cl⁻ counter‐ions and lattice water mol­ecules. The complex cation assumes an octahedral coordination geometry, formed by a tridentate imino­di­acetate dianion (IDA), a di­amino­bi­thia­zole (DABT) mol­ecule and a water mol­ecule. The planar DABT group chelates the Cr^III ion with normal Cr—N distances [2.0574 (17) and 2.0598 (17) Å], but the DABT mol­ecule is inclined to the coordination plane by a dihedral angle of 17.23 (7)°. In the monodentate carboxylate groups of the IDA ion, the coordinated C—O bonds [1.288 (3) and 1.284 (3) Å] are much longer than the uncoordinated C—O bonds [1.222 (3) and 1.225 (3) Å].     

3,4‐Di­hydro‐6‐methyl‐3‐β‐d‐ribo­furan­osyl‐4,5′‐cyclo‐9H‐imidazo[1,2‐a]­purin‐9‐one hydrate

In the title compound, C₁₃H₁₃N₅O₄·H₂O (4,5′‐cyclo­wyosine·H₂O), the cyclization forces a syn arrangement of the aglycon with respect to the sugar moiety. The ribo­furan­ose part of the mol­ecule displays a β‐d configuration with an envelope C1′‐endo pucker. The mol­ecules are arranged in columns along the short a axis and are linked to water mol­ecules through O—H?O and O—H?N hydrogen bonds.     

2,3,6,7‐Tetra­hydroxy‐9,10‐di­methyl‐9,10‐di­hydro‐9,10‐ethano­anthracene bis(1,4‐dioxane) solvate

2,3,6,7‐Tetra­hydroxy‐9,10‐di­methyl‐9,10‐di­hydro‐9,10‐ethano­anthracene crystallizes with 1,4‐dioxane to give a bis‐solvate, C₁₈H₁₈O₄·2C₄H₈O₂. The bis­(catechol) mol­ecule is located on a twofold axis and the two aromatic rings form a dihedral angle of 130.61 (4)°. Hydro­gen bonds are formed between the hydroxyl groups and either a neighbouring bis­(catechol) mol­ecule or the ether‐O atom of a dioxane mol­ecule.     

Di­methyl (1‐methyl‐1,3‐benzimidazol‐5‐yl)­amino­methyl­ene­propane­dioate monohydrate

In the title compound, C₁₄H₁₅N₃O₄·H₂O, there is a strong conjugation push–pull effect across the central double bond, as reflected in the molecular dimensions and the planarity of the en­amino­ne portion of the mol­ecule. The mol­ecule has an intramolecular hydrogen bond between the NH and CO groups in the Z configuration, adopting the chelated form. The two π systems of the mol­ecule (1‐methyl­benz­imidazole and en­amino­ne) are deconjugated and tilted with respect to each other by 15.6 (2)°. The solvent water mol­ecule is hydrogen bonded to the N¹ atom of the 1‐methyl­benzimidazolyl group.     

[2,6‐Bis(1H‐benzimidazol‐2‐yl‐κN3)­pyridine‐κN](di­methyl­form­amide‐κO)­(thio­sulfato‐κ2O,S)­nickel(II) mono­hydrate

The structure of the title compound, [Ni(ths)(bbip)(dmf)]·­H₂O [ths is thio­sulfate, S₂O₃; bbip is 2,6‐bis(1H‐benz­imidazol‐2‐yl)­pyridine, C₂₁H₁₃N₅; and dmf is di­methyl­form­amide, C₃H₇NO], is monomeric, with the nickel ion octahe­drally surrounded by an N,N′,N′′‐tridentate bbip mol­ecule, an S,O‐bidentate ths mol­ecule and an O‐monodentate dmf mol­ecule. The H atoms of the hydration water mol­ecule and the amino groups of bbip are involved in hydrogen bonding and determine a spatial organization of broad layers parallel to (001), which are connected by weak interactions.     

catena‐Poly[[bis­[μ‐2,4‐dichloro‐6‐(2‐pyridyl­methyl­imino­meth­yl)phenolato]dicadmium(II)]‐di‐μ‐thiocyanato]

The title complex, [Cd₂(C₁₃H₉Cl₂N₂O)₂(NCS)₂]_n, is a novel thio­cyanate‐bridged polynuclear cadmium(II) compound. The Cd^II atom is six‐coordinated in a distorted octa­hedral configuration, with one O and two N atoms of one Schiff base mol­ecule and one terminal S atom of a bridging thio­cyanate ligand defining the equatorial plane, and one terminal N atom of another bridging thio­cyanate ligand and one O atom of another Schiff base mol­ecule occupying axial positions. Adjacent inversion‐related [2,4‐dichloro‐6‐(2‐pyridylmethyl­imino­meth­yl)phenolato]cadmium(II) moieties utilize bridging phenolate and thio­cyanate groups to form polymeric chains running along the b axis.     

1‐Methyl­piperazine‐1,4‐diium 4‐nitro­phthalate(2–) 4‐nitro­phthalic acid monohydrate

The title adduct, C₅H₁₄N₂²⁺·C₈H₃NO₆²⁻·C₈H₅NO₆·H₂O, crystallizes in the monoclinic space group P2₁. All O atoms of the 4‐nitro­phthalate anions and neutral 4‐nitro­phthalic acid mol­ecules are involved in hydrogen bonding with the piperazine dication and the water mol­ecule of crystallization.     

2,2,4,4‐Tetra‐tert‐butyl‐1,3,5,2,4‐benzotrioxadisilepine‐7‐carbaldehyde

The mol­ecule of the title compound, C₂₃H₄₀O₄Si₂, features an approximate non‐crystallographic C₂ symmetry axis. The aldehyde group is disordered over two positions with similar occupancies. The geometry of the isolated mol­ecule was studied by ab initio quantum mechanical calculations employing a mol­ecular orbital Hartree–Fock method. The calculations reproduce well the equilibrium geometry but slightly overestimate the value of the Si—O bond lengths of the trioxadisilepine ring.     

1‐Methyl‐5,6‐di­phenyl­pyrazine‐2(1H)‐thione

The title compound, C₁₇H₁₄N₂S, crystallizes in a triclinic unit cell, with two crystallographically independent mol­ecules in the asymmetric unit. The two independent mol­ecules pack in the same sense and form segregated layers along the c axis. The crystal is light‐stable and no dimers are formed under irradiation. The intermolecular distances between the potential reactive centers (the C‐3 and C‐5 ring positions) are 4.093 (4) and 5.643 (4) Å for mol­ecule A, and 4.081 (4) and 5.614 (4) Å for mol­ecule B.     

4‐Acetamido‐3,3,5,5‐[2H4]‐2,2,6,6‐tetra­([2H3]methyl)piperidin‐1‐yloxyl 0.33‐hydrate

The asymmetric unit of the title compound, C₁₁H₅D₁₆N₂O₂·0.33H₂O, is formed by three crystallographically independent piperidin‐1‐yloxyl mol­ecules and a mol­ecule of water. The mol­ecules are crosslinked by nine hydrogen bonds into layers parallel with the ac plane. The water mol­ecule contributes to the stability of the low‐symmetry arrangement by four hydrogen bonds.     

N‐(2‐Amino‐1,6‐di­hydro‐5‐nitro­so‐6‐oxopyrimidin‐4‐yl)‐l‐isoleucine–water (4/1): interplay of molecular and supramolecular structures

In the title compound, 2C₁₀H₁₅N₅O₄·0.5H₂O, there are two independent mol­ecules of the pyrimidinyl­isoleucine in general positions and a water mol­ecule lying on a twofold rotation axis. The bond lengths within the organic moieties demonstrate significant polarization of the electronic structure. Each of the organic mol­ecules participates in 12 intermolecular hydrogen bonds, of O—H?O and N—H?O types, while the water mol­ecule acts as a double donor and as a double acceptor of O—H?O hydrogen bonds. The organic components are linked by the hydrogen bonds into a single three‐dimensional framework, reinforced by the water mol­ecules.     

[1,3‐Bis(2‐ethoxy­phenyl)imidazolidin‐2‐yl­idene]bromo­(cyclo­octa‐1,5‐diene)­rhodium(I)

The title complex, [RhBr(C₈H₁₂)(C₁₉H₂₂N₂O₂)], has a distorted square‐planar geometry. There are two mol­ecules, A and B, in the asymmetric unit. The Rh—C bond distance between the N‐heterocyclic ligand and the metal atom is 2.039 (2) Å in mol­ecule A and 2.042 (2) Å in mol­ecule B. The angle between the carbene heterocycle and the coordination plane is 87.56 (12)° in mol­ecule A and 87.03 (11)° in mol­ecule B. It is shown that the average Rh—C(COD) (COD is cyclo­octa­diene) distance is linearly dependent on the Rh—C(imidazolidine) distance in this type of compound. This can be ascribed to the steric hindrance produced by the packing. The crystal structure contains intra­molecular C—H⋯O and inter­molecular C—H⋯Br inter­actions.     

Dichloro­[(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)methane]zinc(II) and di‐μ‐chloro‐bis­{chloro­[(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)methane]cadmium(II)}

The Zn atom in dichloro­[(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)­methane]zinc(II), [ZnCl₂(C₁₁H₁₆N₄)], (I), is tetra­hedrally coordinated by two N atoms from one bis­(3,5‐dimethyl­pyrazol­yl)methane ligand and two terminal Cl atoms. The mol­ecule has no crystallographic symmetry. One H atom of the CH₂ group of the bis­(3,5‐dimethyl­pyrazol­yl)methane ligand inter­acts with a Cl atom of an adjacent mol­ecule to yield inter­molecular C—H⋯Cl contacts, thereby forming a one‐dimensional zigzag chain extending along the b axis. On the other hand, in di‐μ‐chloro‐bis­{chloro­[(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)methane]cadmium(II)}, [Cd₂Cl₄(C₁₁H₁₆N₄)₂], (II), each of the two crystallographically equivalent Cd atoms is penta­coordinated by two N atoms from one bis­(3,5‐dimethyl­pyrazol­yl)methane ligand, and by one terminal and two bridging Cl⁻ anions. The mol­ecule has a crystallographic centre of symmetry located at the mid‐point of the Cd⋯Cd line. One H atom of the CH₂ group of the bis­(3,5‐dimethyl­pyrazolyl)­methane ligand inter­acts with a Cl atom of an adjacent mol­ecule to produce pairwise inter­molecular C—H⋯Cl contacts, thereby affording chains of mol­ecules running along the c axis.     

4‐[(2‐Chloro­phenyl)­diazenyl]‐6‐methoxy‐2‐{[tris­(hydroxy­methyl)­methyl]­amino­methyl­ene}cyclo­hexa‐3,5‐dien‐1(2H)‐one

The structure of the title compound, C₁₈H₂₀ClN₃O₅, displays the characteristic features of azo­benzene derivatives. Intramolecular N—H⋯O, weak intramolecular C—H⋯O, and intermolecular O—H⋯O and C—H⋯O interactions influence the conformation of the mol­ecules and the crystal packing. Intermolecular hydrogen bonds link the mol­ecules into infinite chains, and the title compound adopts the keto–amine tautomeric form. The azo­benzene moiety of the mol­ecule has a trans configuration. The mol­ecule is not planar, and the dihedral angle between the two phenyl rings is 35.6 (2)°.     

1‐(2‐Hydro­xy‐4‐methoxy­phenyl)‐3‐(2,3,4‐tri­methoxy­phenyl)­prop‐2‐en‐1‐one

The title compound, C₁₉H₂₀O₆, crystallizes in the centrosymmetric space group P2₁/c with one mol­ecule in the asymmetric unit. The mol­ecule is approximately planar and the dihedral angle between the phenyl rings is 11.0 (1)°. The H atoms of the central propenone group are trans. There is an intramolecular O—H⃛O hydrogen bond and the mol­ecules are crosslinked by four intermolecular C—H⃛O hydrogen bonds, producing a three‐dimensional network.