Information card for entry 8102327

Structure parameters

• Formula: C7 H7 N3 O2 S
• Calculated formula: C7 H7 N3 O2 S
• SMILES: S=C(N)Nc1ccc(N(=O)=O)cc1
• Title of publication: Crystal structure of p-nitrophenylthiourea, C7H7N3O2S
• Authors of publication: Liang Xian; Yanbin Wang; Bin Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 4
• Pages of publication: 411
• a: 8.112 ± 0.005 Å
• b: 8.163 ± 0.005 Å
• c: 8.175 ± 0.005 Å
• α: 72.665 ± 0.009°
• β: 63.262 ± 0.009°
• γ: 68.742 ± 0.01°
• Cell volume: 444.6 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No