Information card for entry 2238895

Structure parameters

• Common name: 1-Benzoyl-4-thiobiuret
• Chemical name: {[(Phenylformamido)carbonyl]amino}methanethioamide
• Formula: C9 H9 N3 O2 S
• Calculated formula: C9 H9 N3 O2 S
• SMILES: O=C(c1ccccc1)NC(=O)NC(=S)N
• Title of publication: A monoclinic polymorph of 1-benzoyl-4-thiobiuret
• Authors of publication: Kim, Namhun; Kim, Haneol; Kang, Sung Kwon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1760
• a: 14.4259 ± 0.0014 Å
• b: 6.6145 ± 0.0006 Å
• c: 21.722 ± 0.002 Å
• α: 90°
• β: 94.166 ± 0.003°
• γ: 90°
• Cell volume: 2067.2 ± 0.3 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: 0.0834
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No