Information card for entry 2226093

Structure parameters

• Chemical name: 4-Methylbenzenecarbothioamide
• Formula: C8 H9 N S
• Calculated formula: C8 H9 N S
• SMILES: S=C(N)c1ccc(cc1)C
• Title of publication: 4-Methylbenzenecarbothioamide
• Authors of publication: Ali, Saqib; Hameed, Shahid; Luqman, Ahmad; Akhtar, Tashfeen; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1271
• a: 9.7341 ± 0.0005 Å
• b: 5.8391 ± 0.0002 Å
• c: 13.9055 ± 0.0006 Å
• α: 90°
• β: 104.946 ± 0.003°
• γ: 90°
• Cell volume: 763.63 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes