Information card for entry 2012118

Structure parameters

• Common name: pyrrole-2-thiocarboxamide
• Chemical name: 1H-pyrrole-2-carbothioamide
• Formula: C5 H6 N2 S
• Calculated formula: C5 H6 N2 S
• SMILES: [nH]1c(ccc1)C(=S)N
• Title of publication: 1<i>H</i>-Pyrrole-2-carbothioamide
• Authors of publication: Smith, Matt C.; Davies, Sian C.; Hughes, David L.; Evans, David J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 987 - 988
• a: 9.7411 ± 0.0009 Å
• b: 7.5931 ± 0.0007 Å
• c: 17.444 ± 0.002 Å
• α: 90°
• β: 112.682 ± 0.008°
• γ: 90°
• Cell volume: 1190.5 ± 0.2 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes