Information card for entry 2242659

Structure parameters

• Chemical name: 2-Ammoniumylmethyl-1<i>H</i>-benzimidazol-3-ium chloride monohydrate
• Formula: C8 H13 Cl2 N3 O
• Calculated formula: C8 H13 Cl2 N3 O
• SMILES: [Cl-].[Cl-].O.[nH]1c2c([nH+]c1C[NH3+])cccc2
• Title of publication: Crystal structure and Hirshfeld surface analysis and of 2-ammoniumylmethyl)-1<i>H</i>-benzimidazol-3-ium chloride monohydrate
• Authors of publication: Sen, Pinar; Kansiz, Sevgi; Dege, Necmi; Yildiz, S. Zeki; Tsapyuk, Galyna G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1517 - 1520
• a: 6.934 ± 0.0004 Å
• b: 12.1198 ± 0.0007 Å
• c: 19.2128 ± 0.0011 Å
• α: 99.859 ± 0.005°
• β: 90.647 ± 0.005°
• γ: 90.247 ± 0.005°
• Cell volume: 1590.64 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes