Information card for entry 2311343

Structure parameters

• Chemical name: 3-(2-Hydroxyethyl)-2-methylsulfanyl-6-nitro-3<i>H</i>-benzimidazol-1-ium chloride monohydrate
• Formula: C10 H14 Cl N3 O4 S
• Calculated formula: C10 H14 Cl N3 O4 S
• SMILES: [Cl-].S(c1n(c2c([nH+]1)cc(N(=O)=O)cc2)CCO)C.O
• Title of publication: Crystal structure of 3-(2-hy-droxy-eth-yl)-2-methyl-sulfanyl-6-nitro-3<i>H</i>-benzimidazol-1-ium chloride monohydrate.
• Authors of publication: Abou, Akoun; Coulibali, Siomenan; Kakou-Yao, Rita; Zoueu, T Jérémie; Tenon, A. Jules
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 9
• Pages of publication: 1356 - 1359
• a: 8.8587 ± 0.0005 Å
• b: 22.1427 ± 0.0008 Å
• c: 7.1657 ± 0.0002 Å
• α: 90°
• β: 108.497 ± 0.003°
• γ: 90°
• Cell volume: 1332.98 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No