Information card for entry 2220749

Structure parameters

• Chemical name: Perhydrobenzimidazole-2-thione
• Formula: C7 H12 N2 S
• Calculated formula: C7 H12 N2 S
• SMILES: S=C1NC2C(N1)CCCC2
• Title of publication: Perhydrobenzimidazole-2-thione
• Authors of publication: Liu, YingChun; Li, XiaoYu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o248
• a: 5.7459 ± 0.0016 Å
• b: 8.543 ± 0.002 Å
• c: 8.816 ± 0.002 Å
• α: 90°
• β: 98.208 ± 0.004°
• γ: 90°
• Cell volume: 428.32 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes