Information card for entry 2229381

Structure parameters

• Chemical name: <i>N</i>-[(4-Carbamoylphenyl)carbamothioyl]-2,3,4,5-tetrafluorobenzamide
• Formula: C15 H9 F4 N3 O2 S
• Calculated formula: C15 H9 F4 N3 O2 S
• SMILES: S=C(NC(=O)c1cc(F)c(c(c1F)F)F)Nc1ccc(cc1)C(=O)N
• Title of publication: <i>N</i>-[(4-Carbamoylphenyl)carbamothioyl]-2,3,4,5-tetrafluorobenzamide
• Authors of publication: Zhang, Li-Dan; Gao, Chao; Song, Xue-Jiao; Yu, Luo-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o688
• a: 7.4246 ± 0.0003 Å
• b: 20.3368 ± 0.0007 Å
• c: 9.8954 ± 0.0004 Å
• α: 90°
• β: 95.554 ± 0.003°
• γ: 90°
• Cell volume: 1487.12 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes