Information card for entry 7150865

Structure parameters

• Formula: C14 H10 B Br O2
• Calculated formula: C14 H10 B Br O2
• Title of publication: Supramolecular structures and spontaneous resolution: the case of ortho-substituted phenylboronic acids
• Authors of publication: Filthaus, Matthias; Oppel, Iris M.; Bettinger, Holger F.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1201 - 1207
• a: 14.4683 ± 0.0009 Å
• b: 17.0943 ± 0.0011 Å
• c: 4.92 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1216.84 ± 0.12 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No