Information card for entry 2239347

Structure parameters

• Chemical name: 2-Thioureido-1<i>H</i>-benzimidazol-3-ium chloride monohydrate
• Formula: C8 H11 Cl N4 O S
• Calculated formula: C8 H11 Cl N4 O S
• SMILES: S=C(N)Nc1[nH]c2ccccc2[nH+]1.O.[Cl-]
• Title of publication: 2-Thioureido-1<i>H</i>-benzimidazol-3-ium chloride monohydrate
• Authors of publication: Sundaresan, C. N.; Singh, Dheeraj Kumar; Nanubolu, Jagadeesh Babu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o553
• a: 9.3027 ± 0.0006 Å
• b: 8.7038 ± 0.0005 Å
• c: 14.5503 ± 0.0008 Å
• α: 90°
• β: 109.143 ± 0.003°
• γ: 90°
• Cell volume: 1112.97 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes