Information card for entry 2013171

Structure parameters

• Common name: N-phenylcarbonylthiourea
• Chemical name: 1-benzoylthiourea
• Formula: C8 H8 N2 O S
• Calculated formula: C8 H8 N2 O S
• SMILES: S=C(NC(=O)c1ccccc1)N
• Title of publication: <i>N</i>-Benzoylthiourea
• Authors of publication: Wagner, Paweł; Niemczyk-Baltro, Sabina; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o83 - o84
• a: 8.23 ± 0.0016 Å
• b: 9.341 ± 0.0018 Å
• c: 12.594 ± 0.003 Å
• α: 73.91 ± 0.03°
• β: 88.14 ± 0.03°
• γ: 70.8 ± 0.03°
• Cell volume: 876.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.089
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes