Information card for entry 2239475

Structure parameters

• Common name: 4-Nitrophthalamide
• Chemical name: 4-Nitrobenzene-1,2-dicarboxamide
• Formula: C8 H7 N3 O4
• Calculated formula: C8 H7 N3 O4
• SMILES: O=N(=O)c1ccc(c(c1)C(=O)N)C(=O)N
• Title of publication: 4-Nitrophthalamide
• Authors of publication: Jan, Chin Yee; Shamsudin, Norzianah Binti Haji; Tan, Ai Ling; Young, David J.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o293
• a: 7.7425 ± 0.0002 Å
• b: 9.6634 ± 0.0002 Å
• c: 12.1276 ± 0.0003 Å
• α: 90°
• β: 106.008 ± 0.003°
• γ: 90°
• Cell volume: 872.19 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0332
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes