Information card for entry 2226267

Structure parameters

• Chemical name: 4-Methoxybenzenecarbothioamide
• Formula: C8 H9 N O S
• Calculated formula: C8 H9 N O S
• SMILES: COc1ccc(cc1)C(=S)N
• Title of publication: 4-Methoxybenzenecarbothioamide
• 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: o1272
• a: 5.6545 ± 0.0002 Å
• b: 7.3966 ± 0.0002 Å
• c: 38.7497 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1620.67 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes