Information card for entry 2235769

Structure parameters

• Chemical name: 3-(Dihydroxyboryl)anilinium 6-carboxypyridine-2-carboxylate
• Formula: C13 H13 B N2 O6
• Calculated formula: C13 H13 B N2 O6
• SMILES: O=C(c1cccc(C(=O)[O-])n1)O.B(c1cccc(c1)[NH3+])(O)O
• Title of publication: 3-(Dihydroxyboryl)anilinium 6-carboxypyridine-2-carboxylate
• Authors of publication: Ge, Chunhua; Zhang, Xiangdong; Zhang, Rui; Zhang, Chenglong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2559
• a: 7.7065 ± 0.0006 Å
• b: 14.0473 ± 0.001 Å
• c: 13.0852 ± 0.001 Å
• α: 90°
• β: 106.963 ± 0.001°
• γ: 90°
• Cell volume: 1354.92 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes