4-Chloro-anilinium bromide.

In the title compound, C(6)H(7)ClN(+)·Br(-), the amino N atom is protonated. All non-H atoms of the cation are essentially coplanar [r.m.

4-Chloro-anilinium 2-carb-oxy-acetate.

In the title molecular salt, C(6)H(7)ClN(+)·C(3)H(3)O(4) (-), the components are linked by N-H⋯O and O-H⋯O hydrogen bonds, leading to a two-dimensional network parallel to the bc plane. Weak C-H⋯O inter-actions are also observed.

N-(4-Methyl-phen-yl)formamide.

In the title compound, C(8)H(9)NO, the amide group makes a dihedral of 32.35 (1)° with the benzene ring. In the crystal, pairs of strong N-H⋯O hydrogen bonds link the mol-ecules into inversion dimers.

4-Chloro-anilinium tetra-fluoro-borate 18-crown-6 clathrate.

In the title compound, C(6)H(7)ClN(+)·BF(4) (-)·C(12)H(24)O(6), the complete cation is generated by crystallographic mirror symmetry, with two C atoms and the N and Cl atoms lying on the mirror plane. The complete crown ether is also generated by mirror symmetry, as is the anion (in which the B and two F atoms lie on the mirror plane). The -NH(3) (+) group of the cation inserts into the crown-ether ring and forms bifurcated N-H⋯(O,O) hydrogen bonds.

Triaqua-chlorido(18-crown-6)barium chloride.

In the title compound, [BaCl(C(12)H(24)O(6))(H(2)O)(3)]Cl, the Ba(II) atom, the coordinating and free Cl(-) anions, one coordinating water mol-ecule and two O atoms of an 18-crown-6 mol-ecule lie on a mirror plane. The environment of the ten-coordinate Ba(2+) ion is defined by one Cl atom, three water mol-ecules and six O atoms from the macrocyclic ether. The macrocycle adopts a conformation with an approximate D(3d) symmetry.

Propane-1,3-diaminium bis-(tetra-fluoro-borate)-18-crown-6 (1/2).

In the title compound, C(3)H(12)N(2) (2+)·2BF(4) (-)·2C(12)H(24)O(6), the central C atom of the propane-1,3-diammonium cation lies on a crystallographic twofold rotation axis. The terminal NH(3) (+) groups insert into the crown rings through strong N-H⋯O hydrogen-bonding inter-actions, resulting in the formation of a 1:2 supra-molecular [(C(3)H(12)N(2))·(C(12)H(24)O(6))(2)](2+) complex. The anions are linked to the supra-molecular complexes via weak C-H⋯F hydrogen bonds.

Propane-1,3-diaminium bis-(perchlorate)-18-crown-6 (1/2).

In the title compound, C(3)H(12)N(2) (2+)·2ClO(4) (-)·2C(12)H(24)O(6), the central C atom of the propane-1,3-diammonium cation is located on a twofold rotation axis and the two terminal -NH(3) groups insert into the crown rings through N-H⋯O hydrogen bonding, resulting in the formation of a 1:2 supra-molecular [(C(3)H(12)N(2))·(C(12)H(24)O(6))(2)](+) complex. The perchlorate anion links with the supra-molecular complex via weak C-H⋯O hydrogen bonding.

4-[(2-Hy-droxy-naphthalen-1-yl)(morpholin-4-yl)meth-yl]benzonitrile.

The title compound, C(22)H(20)N(2)O(2), was synthesized via a multicomponent reaction using naphthalen-2-ol, morpholine and 4-formyl-benzonitrile. The dihedral angle between the naphthalene ring system and the benzene ring is 81.25 (10)°.

Interactions of uranyl ion with cytochrome b₅ and its His39Ser variant as revealed by molecular simulation in combination with experimental methods.

The biological toxicity of uranyl ion (UO (2) (2+) ) lies in interacting with proteins and disrupting their native functions. The structural and functional consequences of UO (2) (2+) interacting with cytochrome b (5) (cyt b (5)), a small membrane heme protein, and its heme axial ligand His39Ser variant, cyt b (5) H39S, were investigated both experimentally and theoretically. In experiments, although cyt b (5) was only slightly affected, UO (2) (2+) binding to cyt b (5) H39S with a K (D) of 2.

4-Iodo-anilinium perchlorate 18-crown-6 clathrate.

In the title compound, C(6)H(7)IN(+)·ClO(4) (-)·C(12)H(24)O(6), the proton-ated 4-iodo-anilinium cation inter-acts with the 18-crown-6 through three N-H⋯O hydrogen bonds, forming a rotator-stator-like structure. The cation, anion and 18-crown-6 mol-ecule all have crystallographically imposed mirror symmetry.

4-Bromo-3-methyl-anilinium perchlorate 18-crown-6 clathrate.

The reaction of 4-bromo-3-methyl-anilinium perchlorate and 18-crown-6 in methanol solution yielded the title compound, C(7)H(9)BrN(+)·ClO(4) (-)·C(12)H(24)O(6). The protonated 4-bromo-3-methyl-amine unit contains one -NH(3) (+) substituent, resulting in a 1:1 supra-molecular rotator-stator structure, (C(7)H(9)Br-NH(3) (+))(18-crown-6), through three bifurcated N-H⋯(O,O) hydrogen bonds between the ammonium group of the cation and the O atoms of the crown ether mol-ecule.

Bis(adamantan-1-aminium) tetrachloridozincate(II) 18-crown-6 monohydrate clathrate.

The structure of the title compound [systematic name: bis(adamantan-1-aminium) tetrachloridozincate(II)-1,4,7,10,13,16-hexaoxacyclooctadecane-water (1/1/1)], (C(10)H(18)N)(2)[ZnCl(4)] x C(12)H(24)O(6) x H(2)O, consists of supramolecular rotator-stator assemblies and ribbons of hydrogen bonds parallel to [010]. The assemblies are composed of one protonated adamantan-1-aminium cation and one crown ether molecule (1,4,7,10,13,16-hexaoxacyclooctadecane) to give an overall [(C(10)H(18)N)(18-crown-6)](+) cation. The -NH(3)(+) group of the cation nests in the crown and links to the crown-ether O atoms through N-H.

Propane-1,3-diaminium tetrachloridozincate(II) 18-crown-6 clathrate.

The reaction of propane-1,3-diamine hydrochloride, 18-crown-6 and zinc(II) chloride in methanol solution yields the title complex salt [systematic name: propane-1,3-diaminium tetrachloridozincate(II)-1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)], (C(3)H(12)N(2))[ZnCl(4)] x C(12)H(24)O(6), with an unusual supramolecular structure. The diprotonated propane-1,3-diaminium cation forms an unexpected 1:1 supramolecular rotator-stator complex with the crown ether, viz. [C(3)H(12)N(2)(18-crown-6)](2+), in which one of the -NH(3)(+) substituents nests in the crown and interacts through N-H.

4-Bromo-anilinium perchlorate 18-crown-6 clathrate.

The reaction of 4-bromo-aniline, 18-crown-6, and perchloric acid in methanol yields the title compound, C(6)H(7)BrN(+)·ClO(4) (-)·C(12)H(24)O(6), in which the protonated -NH(3) (+) group forms three bifurcated N-H⋯O hydrogen bonds to the O atoms of the crown ether.

1-Cyano-methyl-1,4-diazo-niabicyclo-[2.2.2]octane tetra-chloridomanganate(II).

In the crystal structure of the title compound, (C(8)H(15)N(3))[MnCl(4)], the Mn atom is coordinated by four chloride ligands in a slightly distorted tetra-hedral geometry. Each [MnCl(4)](2-) anion is connected to the 1-cyano-methyl-1,4-diazo-niabicyclo-[2.2.

Dimethyl-ammonium perchlorate 18-crown-6 monohydrate clathrate.

The reaction of dimethyl-amine, 18-crown-6, and perchloric acid in methanol yields the title compound, C(2)H(8)N(+)·ClO(4) (-)·C(12)H(24)O(6)·H(2)O. The dimethyl-ammonium cation and the water mol-ecule inter-act with the 18-crown-6 unit: N-H⋯O hydrogen bonds are formed between the ammonium NH(2) (+) group and four O atoms of the crown ether, while the water mol-ecule on the other side of 18-crown-6 ring forms O-H⋯O hydrogen bonds with two other O atoms of the crown ether. All conventional donors and acceptors in the cations are thus engaged in hydrogen bonding.

Benzyl-ammonium tetra-fluoro-borate 18-crown-6 clathrate.

The reaction of benzyl-ammonium tetra-fluoro-borate and 18-crown-6 in a methano-lic solution yields the title compound, C(7)H(10)N(+)·BF(4) (-)·C(12)H(24)O(6)O6, which displays a supra-molecular structure. The -NH(3) (+) substituent of the benzyl-ammonium cation forms a 1:1 supra-molecular rotator-stator structure by N-H⋯O hydrogen-bonding inter-actions.

4-Fluoro-anilinium tetra-chloridoferrate(III) 18-crown-6 clathrate.

The reaction of 4-fluoro-aniline hydro-chloride, 18-crown-6 and ferric chloride in methano-lic solution yields the title compound, (C(6)H(7)FN)[FeCl(4)]·C(12)H(24)O(6), which has an unusual supramolecular structure. N-H⋯O hydrogen-bonding inter-actions between the NH(3) (+) substituents of the 4-fluoro-anilinium cations and the O atoms of the crown ether mol-ecules result in a rotator-stator-like structure.

Dimethyl-ammonium tetra-chloridoferrate(III) 18-crown-6 clathrate.

The reaction of dimethyl-amine hydro-chloride, 18-crown-6 and ferric chloride in ethanol yields the title compound, (C(2)H(8)N)[FeCl(4)]·C(12)H(24)O(6), which exhibits an unusual supramolecular structure. The protonated dimethyl-amine contains one NH(2) (+) group, resulting in a 1:1 supra-molecular rotator-stator structure (CH(3)-NH(2) (+)-CH(3))(18-crown-6), through N-H⋯O hydrogen-bonding inter-actions between the ammonium group of the cation and the O atoms of the crown ether. In the crystal, all three components lie on a common crystallographic mirror plane normal to [010].

4-Methyl-anilinium tetra-fluoro-borate 18-crown-6 clathrate.

In the title compound, C(7)H(10)N(+)·BF(4) (-)·C(12)H(24)O(6), the proton-ated 4-methyl-anilinium cation inter-acts with 18-crown-6 forming a rotator-stator structure, (C(6)H(4)CH(3)NH(3) (+))(18-crown-6), through three bifurcated N-H⋯(O,O) hydrogen bonds between the ammonium groups of the cations (-NH(3)) and the O atoms of the crown ether mol-ecule. The BF(4) (-) anions, the methyl group and the protonated -NH(3) groups of the 4-methylanilinium lie on a dual axis of rotation. The 18-crown-6 unit is perpendicular to the dual axis of rotation and the mirror plane which contains the dual axis of rotation.

Melaminium perchlorate monohydrate.

In the title hydrated salt, 2,4,6-triamino-1,3,5-triazin-1-ium perchlorate monohydrate, C(3)H(7)N(6) (+)·ClO(4) (-)·H(2)O, the constituents are linked via hydrogen bonds of the O-H⋯O, N-H⋯O, N-H⋯N and N-H⋯Cl types. All the H atoms of the melaminium cation are involved in the hydrogen bonds. The melaminium residues are inter-connected by four N-H⋯N hydrogen bonds, forming chains parallel to (111).

Melaminium iodide monohydrate.

In the title melaminium salt, 2,4,6-triamino-1,3,5-triazin-1-ium iodide monohydrate, C(3)H(7)N(6) (+)·I(-)·H(2)O, the components are linked via N-H⋯O, N-H⋯N, O-H⋯I and N-H⋯I hydrogen bonds. All of the H atoms of the melaminium cation are involved in hydrogen bonds. The melaminium cations are inter-connected by four N-H⋯N hydrogen bonds, forming ribbons along [111].

1-[Morpholino(phen-yl)meth-yl]-2-naphthol.

There are two independent mol-ecules in the asymmetric unit of the title compound, C(21)H(21)NO(2), which was synthesized by the one-pot reaction of 2-naphthol, morpholine and benzaldehyde. The dihedral angles between the naphthalene ring systems and the benzene rings are 84.03 (7) and 75.

Bis(4-fluoro-anilinium) tetra-chloridocuprate(II).

The crystal structure of the title compound, (C(6)H(7)FN)(2)[CuCl(4)], consists of parallel two-dimensional perovskite-type layers of corner-sharing CuCl(6) octa-hedra. These are bonded together via N-H⋯Cl hydrogen bonds from the 4-fluoro-anilinium chains, which are almost perpendicular to the layers. The CuCl(4) dianions have two short Cu-Cl bonds [2.

6-(4-Nitro-benz-yloxy)quinoline.

In the mol-ecule of the title compound, C(16)H(12)N(2)O(3), the nitrobenzene benzene ring forms a dihedral angle of 23.8 (8)° with the plane of the quinoline ring system. The crystal structure is stabilized by an aromatic π-π stacking inter-action between centrosymmetrically related benzene rings [centroid-centroid distance 3.