Information card for entry 2238126

Structure parameters

• Chemical name: <i>N</i>-(5-Nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
• Formula: C11 H6 F3 N3 O3 S
• Calculated formula: C11 H6 F3 N3 O3 S
• SMILES: c1(ccc(cc1)C(F)(F)F)C(=O)Nc1ncc(N(=O)=O)s1
• Title of publication: <i>N</i>-(5-Nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
• Authors of publication: Liu, Xi-Wang; Zhang, Han; Yang, Ya-Jun; Li, Jian-Yong; Zhang, Ji-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o943
• a: 12.362 ± 0.004 Å
• b: 8.946 ± 0.003 Å
• c: 23.261 ± 0.008 Å
• α: 90°
• β: 100.762 ± 0.004°
• γ: 90°
• Cell volume: 2527.2 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1031
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes