Information card for entry 4505048

Structure parameters

• Formula: C14 H16 B N O10
• Calculated formula: C14 H16 B N O10
• SMILES: N(=O)(=O)c1cc(C(=O)O)cc(c1)C(=O)O.B(O)(O)c1ccccc1.O.O
• Title of publication: Theoretical and Experimental Evaluation of Homo- and Heterodimeric Hydrogen-Bonded Motifs Containing Boronic Acids, Carboxylic Acids, and Carboxylate Anions: Application for the Generation of Highly Stable Hydrogen-Bonded Supramolecular Systems
• Authors of publication: Rodríguez-Cuamatzi, Patricia; Arillo-Flores, Oscar I.; Bernal-Uruchurtu, Margarita I.; Höpfl, Herbert
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 167
• a: 8.4979 ± 0.0012 Å
• b: 9.8102 ± 0.0013 Å
• c: 11.5937 ± 0.0016 Å
• α: 68.788 ± 0.002°
• β: 69.65 ± 0.002°
• γ: 83.611 ± 0.002°
• Cell volume: 844.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0884
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No