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2-Trifluoro-methyl-1H-benzimidazol-3-ium nitrate.

ABSTRACT: Ihe title salt, C(8)H(6)F(3)N(2) (+)·NO(3) (-), the F atoms of the triflouromethyl group are disordered over two sets of sites in a 0.58 (2):0.42 (2) ratio. In the crystal, N-H⋯O hydrogen bonds link the cations and anions into chains running parallel to the b axis. There is π-π stacking between symmetry-related benzene rings with a centroid-centroid distance of 3.949 (3) Å. The crystal studied was a non-merohedral twin, with a 19% minor component.

SUBMITTER: Liu ML

PROVIDER: S-EPMC3343977 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2-Trifluoro-methyl-1H-benzimidazol-3-ium perchlorate.

Project description:In the title salt, C(8)H(6)F(3)N(2) (+)·ClO(4) (-), the atoms of the benzimidazole ring (including H atoms) are nearly coplanar (r.m.s. deviation of the fitted atoms = 0.0122?Å) and the triflouromethyl group lies out of this plane. The perchlorate anion adopts a distorted tetra-hedral conformation with the Cl-O bond distances ranging from 1.412?(3) to 1.439?(2)?Å. The benzimidazolium cations are linked to adjacent anions by inter-molecular N-H?O hydrogen bonds, forming chains.

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2-Trifluoro-methyl-1H-benzimidazol-3-ium hydrogen sulfate.

Project description:In the crystal of the title mol-ecular salt, C(8)H(6)F(3)N(2) (+)·HSO(4) (-), cation-to-anion N-H⋯O hydrogen bonds generate [100] chains. Anion-to-anion O-H⋯O hydrogen bonds generate [001] helices and cross-link the chains into a three-dimensional network.

| S-EPMC3239099 | biostudies-literature

Bis(2-trifluoro-methyl-1H-benzimidazol-3-ium) naphthalene-1,5-disulfonate.

Project description:The asymmetric unit of the title compound, C(8)H(6)F(3)N(2) (+)·0.5C(10)H(6)O(6)S(2) (2-), consists of one 2-trifluoro-methyl-1H-benz-imidazol-3-ium cation and a half naphthalene-1,5-disulfate anion, which are linked by an N-H?O hydrogen bond. The anion sits across a centre of symmetry. The atoms of the benzimidazole ring are nearly coplanar (r.m.s. deviation of the fitted atoms = 0.0085?Å) and the triflouromethyl group lies out of this plane. In the crystal, the cations are linked to adjacent anions by N-H?O hydrogen bonds, forming a ladder structure parallel to the a axis in which the anions form the rungs. Adjacent ladders are linked by weak C-H?O inter-actions, forming sheets parallel to the ac plane.

| S-EPMC3275026 | biostudies-literature

Bis(2-trifluoro-methyl-1H-benzimidazol-3-ium) tetra-chloridomercurate dihydrate.

Project description:In the title compound, (C(8)H(6)F(3)N(2))(2)[HgCl(4)]·2H(2)O, the Hg(II) cation is coordinated by four Cl(-) anions in a distorted tetra-hedral geometry. In the crystal, the 2-trifluoro-methyl-1H-benzimidazolium cations link to the [HgCl(4)](2-) complex anions and lattice water mol-ecules via N-H?Cl and N-H?O hydrogen bonds, and the lattice water mol-ecules further link to the Hg complex anion and the organic cations via O-H?Cl and O-H?F hydrogen bonding. One of the trifluoro-methyl groups is disordered over two orientations in a 0.59?(4):0.41?(4) ratio.

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2-Trifluoro-methyl-1H-benzimidazol-3-ium tetra-fluoro-borate-2-trifluoro-methyl-1H-benzimidazole-water (1/1/1).

Project description:The asymmetric unit of the title compound, C(8)H(6)F(3)N(2) (+)·BF(4) (-)·C(8)H(5)F(3)N(2)·H(2)O, consists of two 2-trifluoro-methyl-benzimidazole mol-ecules, each of which is protonated on a 50% basis, one tetra-fluoro-borate anion and a water mol-ecule. The two 2-trifluoromethylbenzimidazole mol-ecules thus exist as half-neutral half-cation entities. They are linked by N-H?N hydrogen bonds involving the half-occupancy hydrogens in each mol-ecule. The F atoms of one of the trifluoro-methyl groups are disordered over two sets of sites [in a 0.518?(14):0.482?(14) ratio], as are the F atoms of the tetra-fluoroborate anion [0.507?(14):0.493?(14) ratio]. The water mol-ecule is linked to one of the 2-trifluoro-methyl-benzimidazole mol-ecules via an N-H?O hydrogen bond.

| S-EPMC3344031 | biostudies-literature

5,6-Dimethyl-1H-benzimidazol-3-ium nitrate.

Project description:The title salt, C9H11N2 (+)·NO3 (-), features a planar cation (r.m.s. for 11 non-H atoms = 0.016?Å). In the crystal, N-H?O hydrogen bonds link nitrate and benzimidazole ions into a three-dimensional network.

| S-EPMC3884312 | biostudies-literature

2-Methyl-1H-benzimidazol-3-ium hydrogen phthalate.

Project description:The asymmetric unit of the title compound, C(8)H(9)N(2) (+)·C(8)H(5)O(4) (-), contains two independent ion pairs. In each 2-methyl-1H-benzimidazolium ion, an intra-molecular O-H?O bond forms an S(7) graph-set motif. In the crystal, the components are linked by N-H?O hydrogen bonds, forming chains along [210]. Further stabilization is provided by weak C-H?O hydrogen bonds.

| S-EPMC3201444 | biostudies-literature

Bis(2-methyl-1H-benzimidazol-3-ium) naphthalene-1,5-disulfonate.

Project description:The asymmetric unit of the title compound, 2C(8)H(9)N(2) (+)·C(10)H(6)O(6)S(2) (2-), contains a 2-methyl-benzimidazolium cation and one half of a naphthalene-1,5-disulfonate anion. The formula unit is generated by an inversion center. In the crystal, N-H?O hydrogen bonds link the components into chains along [001]. In addition, weak C-H?O hydrogen bonds and weak C-H?? inter-actions are observed. The methyl H atoms were refined as disordered over two sets of sites with equal occupancy.

| S-EPMC3470333 | biostudies-literature

2-(4-Methyl-sulfanylphen-yl)-1H-benzimidazol-3-ium bromide.

Project description:In the cation of the title compound, C(14)H(13)N(2)S(+)·Br(-), the essentially planar benzimidazole system (r.m.s. deviation = 0.0082?Å) is substituted with a 4-methyl-sulfanylphenyl ring. The dihedral angle between the benzimidazole system and the 4-methyl-sulfanylphenyl ring is 2.133?(2)°. The crystal structure is characterized by strong and highly directional inter-molecular N-H?Br hydrogen bonds involving the bromide ion. Moreover, C-H?S inter-actions result in chains of mol-ecules along the c axis. The supra-molecular assembly is further stabilized by ?-? stacking inter-actions between the benzimidazole system and 4-methyl-sulfanylphenyl rings [centroid-centroid distance = 3.477?(4)?Å].

| S-EPMC3051663 | biostudies-literature

Crystal structures of the two salts 2-methyl-1H-imidazol-3-ium nitrate-2-methyl-1H-imidazole (1/1) and 2-methyl-1H-imidazol-3-ium nitrate.

Project description:The title salts, C4H7N2 (+)·NO3 (-)·C4H6N2, (I), and C4H7N2 (+)·NO3 (-), (II), were obtained from solutions containing 2-methyl-imidazole and nitric acid in different concentrations. In the crystal structure of salt (I), one of the -NH H atoms of the imidazole ring shows half-occupancy, hence only every second mol-ecule is in its cationic form. The nitrate anion in this structure lies on a twofold rotation axis. The neutral 2-methyl-imidazole mol-ecule and the 2-methyl-1H-imidazol-3-ium cation inter-act through N-H⋯N hydrogen bonds to form [(C4H6N2)⋯(C4H7N2)(+)] pairs. These pairs are linked with two nitrate anions on both sides through bifurcated N-H⋯(O,O) hydrogen bonds into chains running parallel to [001]. In the crystal structure of salt (II), the C4H7N2 (+) cation and the NO3 (-) anion are both located on a mirror plane, leading to a statistical disorder of the methyl H atoms. The cations and anions again inter-act through bifurcated N-H⋯(O,O) hydrogen bonds, giving rise to the formation of chains consisting of alternating anions and cations parallel to [100].

| S-EPMC4910320 | biostudies-literature

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