Information card for entry 2021514

Structure parameters

• Common name: KAP02082017
• Chemical name: Benzene-1,2-diamine bis(benzoic acid)
• Formula: C20 H20 N2 O4
• Calculated formula: C20 H20 N2 O4
• SMILES: c1ccc(C(=O)O)cc1.c1c(N)c(ccc1)N.c1ccc(C(=O)O)cc1
• Title of publication: Hydrogen bonding in two benzene-1,2-diaminium pyridine-2-carboxylate salts and a cocrystal of benzene-1,2-diamine and benzoic acid
• Authors of publication: Powers, Kyle A.; Geiger, David K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 20.061 ± 0.003 Å
• b: 7.8464 ± 0.001 Å
• c: 11.6895 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1840 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes