Information card for entry 2213470

Structure parameters

• Chemical name: Methyl 4-bromo-3,5-dinitrobenzoate
• Formula: C8 H5 Br N2 O6
• Calculated formula: C8 H5 Br N2 O6
• SMILES: Brc1c(N(=O)=O)cc(cc1N(=O)=O)C(=O)OC
• Title of publication: Methyl 4-bromo-3,5-dinitrobenzoate
• Authors of publication: Meisner, Jeffrey S.; Berryman, Orion B.; Zakharov, Lev N.; Johnson, Darren W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2466 - o2466
• a: 9.635 ± 0.0009 Å
• b: 5.0104 ± 0.0005 Å
• c: 21.913 ± 0.002 Å
• α: 90°
• β: 94.686 ± 0.002°
• γ: 90°
• Cell volume: 1054.32 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes