Information card for entry 7228386

Structure parameters

• Formula: C20 H18 B2 N2 O12
• Calculated formula: C20 H18 B2 N2 O12
• SMILES: B(O)(O)c1c[nH+]ccc1.[O-]C(=O)c1c(cc(C(=O)[O-])c(c1)C(=O)O)C(O)=O.B(c1c[nH+]ccc1)(O)O
• Title of publication: Supramolecular networks in molecular complexes of pyridine boronic acids and polycarboxylic acids: Synthesis, structural characterization and fluorescent properties
• Authors of publication: Campos, Jose Jesus; García Grajeda, Blanca A.; Hernández, Irán Fernando; Guerrero, Jorge Antonio; Höpfl, Herbert; Cruz, Adriana
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 6.283 ± 0.004 Å
• b: 9.068 ± 0.006 Å
• c: 9.413 ± 0.006 Å
• α: 83.434 ± 0.01°
• β: 71.683 ± 0.01°
• γ: 87.853 ± 0.01°
• Cell volume: 505.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No