Information card for entry 2237654

Structure parameters

• Common name: 7-nitrotropolone
• Chemical name: 2-Hydroxy-7-nitrocyclohepta-2,4,6-trien-1-one
• Formula: C7 H5 N O4
• Calculated formula: C7 H5 N O4
• SMILES: c1(=O)c(ccccc1N(=O)=O)O
• Title of publication: 2-Hydroxy-7-nitrocyclohepta-2,4,6-trien-1-one
• Authors of publication: Lyczko, Krzysztof; Lyczko, Monika
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o536
• a: 9.6167 ± 0.0002 Å
• b: 6.4772 ± 0.0001 Å
• c: 11.7326 ± 0.0004 Å
• α: 90°
• β: 96.162 ± 0.002°
• γ: 90°
• Cell volume: 726.59 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes