Information card for entry 1519816

Structure parameters

• Formula: C6 H7 N O S
• Calculated formula: C6 H7 N O S
• SMILES: c1(cc(cs1)C)C(=O)N
• Title of publication: 4-Methylthiophene-2-carboxamide
• Authors of publication: Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 374
• a: 10.0846 ± 0.0003 Å
• b: 10.4718 ± 0.0003 Å
• c: 10.9149 ± 0.0003 Å
• α: 106.718 ± 0.001°
• β: 111.473 ± 0.002°
• γ: 95.603 ± 0.002°
• Cell volume: 1000.33 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No