Information card for entry 2311094

Structure parameters

• Chemical name: (E)-5-Phenyl-pent-1-enyl-boronic acid
• Formula: C11 H15 B O2
• Calculated formula: C11 H15 B O2
• SMILES: B(/C=C/CCCc1ccccc1)(O)O
• Title of publication: A method to estimate statistical errors of properties derived from charge-density modelling
• Authors of publication: Fournier, Bertrand; Guillot, Beno\?ît; Lecomte, Claude; Escudero-Adán, Eduardo C.; Jelsch, Christian
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 170 - 183
• a: 7.52 ± 0.0001 Å
• b: 9.3837 ± 0.0001 Å
• c: 30.712 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2167.21 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections included in the refinement: 0.0393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes