Information card for entry 2018261

Structure parameters

• Chemical name: 3,4-dinitrobenzoic acid
• Formula: C7 H4 N2 O6
• Calculated formula: C7 H4 N2 O6
• SMILES: C(=O)(c1cc(c(cc1)N(=O)=O)N(=O)=O)O
• Title of publication: High-<i>Z</i>' and twinning behavior in 3,4-dinitrobenzoic acid
• Authors of publication: Zeller, Matthias; Stouffer, Jake L.; Solomon, Virgil C.; Curtin, Larry S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o397 - o404
• a: 7.373 ± 0.006 Å
• b: 13.06 ± 0.01 Å
• c: 16.8 ± 0.012 Å
• α: 89.633 ± 0.012°
• β: 88.194 ± 0.012°
• γ: 84.838 ± 0.011°
• Cell volume: 1610 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0836
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes