Information card for entry 2239312

Structure parameters

• Chemical name: 1-Methyl-3-phenylthiourea
• Formula: C8 H10 N2 S
• Calculated formula: C8 H10 N2 S
• SMILES: CNC(=S)Nc1ccccc1
• Title of publication: 1-Methyl-3-phenylthiourea
• Authors of publication: Su, Hou-xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o528
• a: 17.348 ± 0.003 Å
• b: 8.6023 ± 0.0013 Å
• c: 12.1672 ± 0.0018 Å
• α: 90°
• β: 99.637 ± 0.003°
• γ: 90°
• Cell volume: 1790.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes