Information card for entry 2220403

Structure parameters

• Chemical name: <i>N</i>-Phenylpyrrolidine-1-carbothioamide
• Formula: C11 H14 N2 S
• Calculated formula: C11 H14 N2 S
• SMILES: S=C(N1CCCC1)Nc1ccccc1
• Title of publication: <i>N</i>-Phenylpyrrolidine-1-carbothioamide
• Authors of publication: Jiang, Jin-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o52
• a: 11.195 ± 0.002 Å
• b: 8.5694 ± 0.0017 Å
• c: 11.414 ± 0.002 Å
• α: 90°
• β: 108.03 ± 0.03°
• γ: 90°
• Cell volume: 1041.2 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.296
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes