Information card for entry 2020534

Structure parameters

• Common name: o-nitrobenzoic acid
• Chemical name: 2-Nitrobenzoic acid
• Formula: C7 H5 N O4
• Calculated formula: C7 H5 N O4
• SMILES: O=C(O)c1c(N(=O)=O)cccc1
• Title of publication: Conformational dimorphism in <i>o</i>-nitrobenzoic acid: alternative ways to avoid the O···O clash
• Authors of publication: Ibragimov, Aziz; Ashurov, Jamshid; Ibragimov, Bakhtiyar; Wang, Ai; Mouhib, Halima; Englert, Ulli
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 566 - 571
• a: 3.9356 ± 0.0004 Å
• b: 7.2005 ± 0.0006 Å
• c: 25.41 ± 0.002 Å
• α: 90°
• β: 90.578 ± 0.009°
• γ: 90°
• Cell volume: 720.04 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.0726
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes