Information card for entry 2238379

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: 1-Benzoyl-4-thiobiuret
• Authors of publication: Kang, Sung Kwon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1327
• a: 5.6616 ± 0.0001 Å
• b: 7.8407 ± 0.0002 Å
• c: 11.7631 ± 0.0003 Å
• α: 97.169 ± 0.002°
• β: 94.992 ± 0.003°
• γ: 101.39 ± 0.002°
• Cell volume: 504.53 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes