Information card for entry 2220118

Structure parameters

• Chemical name: 3-Aminobenzoic acid‒4-nitrobenzoic acid (1/1)
• Formula: C14 H12 N2 O6
• Calculated formula: C14 H12 N2 O6
• SMILES: O=N(=O)c1ccc(cc1)C(=O)O.O=C(O)c1cc(N)ccc1
• Title of publication: 3-Aminobenzoic acid‒4-nitrobenzoic acid (1/1)
• Authors of publication: Quah, Ching Kheng; Jebas, Samuel Robinson; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2333
• a: 25.3707 ± 0.0008 Å
• b: 4.9875 ± 0.0002 Å
• c: 21.7276 ± 0.0007 Å
• α: 90°
• β: 109.23 ± 0.002°
• γ: 90°
• Cell volume: 2595.93 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1326
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes