Information card for entry 2240186

Structure parameters

• Chemical name: 2-Nitro-<i>N</i>-(5-nitro-1,3-thiazol-2-yl)benzamide
• Formula: C10 H6 N4 O5 S
• Calculated formula: C10 H6 N4 O5 S
• SMILES: s1c(N(=O)=O)cnc1NC(=O)c1c(N(=O)=O)cccc1
• Title of publication: Crystal structure of 2-nitro-<i>N</i>-(5-nitro-1,3-thiazol-2-yl)benzamide
• Authors of publication: Moreno-Fuquen, Rodolfo; Sánchez, Diego F.; Ellena, Javier
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1252
• a: 9.6949 ± 0.0002 Å
• b: 12.4192 ± 0.0002 Å
• c: 9.8763 ± 0.0002 Å
• α: 90°
• β: 94.948 ± 0.001°
• γ: 90°
• Cell volume: 1184.7 ± 0.04 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes