Information card for entry 2218476

Structure parameters

• Chemical name: 1-Methyl-1H-benzimidazole-2(3H)-thione
• Formula: C8 H8 N2 S
• Calculated formula: C8 H8 N2 S
• SMILES: S=C1N(c2ccccc2N1)C
• Title of publication: 1-Methyl-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione
• Authors of publication: Khan, Hizbullah; Badshah, Amin; Shaheen, Farkhanda; Gieck, Christine; Qureshi, Rizwana Aleem
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1141
• a: 9.997 ± 0.004 Å
• b: 5.814 ± 0.0007 Å
• c: 13.703 ± 0.004 Å
• α: 90°
• β: 94.05 ± 0.03°
• γ: 90°
• Cell volume: 794.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes