Information card for entry 2014897

Structure parameters

• Chemical name: 4-Bromoanilinium 2-carboxy-4-nitrobenzoate
• Formula: C14 H11 Br N2 O6
• Calculated formula: C14 H11 Br N2 O6
• SMILES: Brc1ccc([NH3+])cc1.O=C(O)c1c(ccc(N(=O)=O)c1)C(=O)[O-]
• Title of publication: Supramolecular structures of four isomorphous anilinium 2-carboxy-4-nitrobenzoate salts: 4-<i>X</i>-C~6~H~4~NH~3~^+^·C~8~H~4~NO~6~^{-^} (<i>X</i> = H, Cl, Br and I)
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o276 - o280
• a: 12.8292 ± 0.0006 Å
• b: 7.575 ± 0.0003 Å
• c: 29.8202 ± 0.0013 Å
• α: 90°
• β: 97.027 ± 0.0011°
• γ: 90°
• Cell volume: 2876.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes