Information card for entry 2234906

Structure parameters

• Chemical name: <i>N</i>-Methylpyrrolidine-1-carbothioamide
• Formula: C6 H12 N2 S
• Calculated formula: C6 H12 N2 S
• SMILES: CNC(=S)N1CCCC1
• Title of publication: <i>N</i>-Methylpyrrolidine-1-carbothioamide
• Authors of publication: Umar, M. Naveed; Tahir, M. Nawaz; Shoaib, Mohammad; Ali, Akbar; Khan, Imran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1706
• a: 8.616 ± 0.002 Å
• b: 9.077 ± 0.002 Å
• c: 10.796 ± 0.003 Å
• α: 73.725 ± 0.014°
• β: 86.656 ± 0.015°
• γ: 76.177 ± 0.016°
• Cell volume: 787 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes