Information card for entry 2233530

Structure parameters

• Chemical name: N-(carbamoylcarbamothioyl)benzamide
• Formula: C9 H9 N3 O2 S
• Calculated formula: C9 H9 N3 O2 S
• SMILES: c1(ccccc1)C(=O)NC(=S)NC(=O)N
• Title of publication: 1-Benzoyl-2-thiobiuret
• Authors of publication: Kang, Sung Kwon; Cho, Nam Sook; Jeon, Min Kyeong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o395
• a: 10.4583 ± 0.0003 Å
• b: 12.8103 ± 0.0004 Å
• c: 16.183 ± 0.0005 Å
• α: 90°
• β: 106.693 ± 0.001°
• γ: 90°
• Cell volume: 2076.73 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes