Information card for entry 2021513

Structure parameters

• Common name: KAP03202017
• Chemical name: 4,5-Dimethylbenzene-1,2-diaminium bis(pyridine-2-carboxylate)
• Formula: C20 H22 N4 O4
• Calculated formula: C20 H22 N4 O4
• SMILES: C(=O)(c1ccccn1)[O-].c1(cc(C)c(cc1[NH3+])C)[NH3+].C(=O)(c1ccccn1)[O-]
• 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: 21.451 ± 0.004 Å
• b: 9.01 ± 0.0019 Å
• c: 12.585 ± 0.003 Å
• α: 90°
• β: 123.447 ± 0.006°
• γ: 90°
• Cell volume: 2029.5 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1089
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes