Information card for entry 2011967

Structure parameters

• Formula: C7 H5 N O4
• Calculated formula: C7 H5 N O4
• SMILES: N(=O)(=O)c1ccc(O)c(=O)cc1
• Title of publication: 5-Cyanotropolone and 5-nitrotropolone
• Authors of publication: Kubo, Kanji; Yamamoto, Emi; Mori, Akira
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 611 - 613
• a: 7.5701 ± 0.001 Å
• b: 14.496 ± 0.003 Å
• c: 6.4945 ± 0.0007 Å
• α: 90.751 ± 0.014°
• β: 104.796 ± 0.008°
• γ: 94.41 ± 0.013°
• Cell volume: 686.61 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes