Information card for entry 4505047

Structure parameters

• Formula: C14 H14 B N O9
• Calculated formula: C14 H14 B N O9
• 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: 8.64 ± 0.0014 Å
• b: 21.251 ± 0.003 Å
• c: 9.6811 ± 0.0016 Å
• α: 90°
• β: 112.105 ± 0.003°
• γ: 90°
• Cell volume: 1646.9 ± 0.4 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: 0.1161
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No