Information card for entry 7150868

Structure parameters

• Formula: C12 H11 B O2
• Calculated formula: C12 H11 B O2
• SMILES: B(O)(O)c1c(cccc1)c1ccccc1
• 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: 8.2637 ± 0.0009 Å
• b: 9.2893 ± 0.0008 Å
• c: 14.5479 ± 0.0019 Å
• α: 98.514 ± 0.009°
• β: 104.995 ± 0.01°
• γ: 99.904 ± 0.009°
• Cell volume: 1040.7 ± 0.2 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No