Information card for entry 2203912

Structure parameters

• Formula: C7 H8 N2 S
• Calculated formula: C7 H8 N2 S
• SMILES: S=C(Nc1ccccc1)N
• Title of publication: Phenylthiourea
• Authors of publication: Yi-Hong Shen; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1193 - o1194
• a: 5.6991 ± 0.0004 Å
• b: 15.2962 ± 0.001 Å
• c: 8.7352 ± 0.0008 Å
• α: 90°
• β: 93.743 ± 0.0016°
• γ: 90°
• Cell volume: 759.86 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes