Information card for entry 2239094

Structure parameters

• Chemical name: 4-Formyl-2-nitrophenyl 3-nitro-2-methylbenzoate
• Formula: C15 H10 N2 O7
• Calculated formula: C15 H10 N2 O7
• SMILES: O=C(Oc1c(N(=O)=O)cc(cc1)C=O)c1cccc(N(=O)=O)c1C
• Title of publication: 4-Formyl-2-nitrophenyl 3-nitro-2-methylbenzoate
• Authors of publication: Moreno-Fuquen, Rodolfo; Hernández, Geraldine; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o17
• a: 12.7162 ± 0.0005 Å
• b: 8.0719 ± 0.0002 Å
• c: 14.1156 ± 0.0005 Å
• α: 90°
• β: 110.877 ± 0.004°
• γ: 90°
• Cell volume: 1353.76 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0531
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes