Information card for entry 2019588

Structure parameters

• Chemical name: 10-oxa-9-boraphenanthren-9-ol
• Formula: C12 H9 B O2
• Calculated formula: C12 H9 B O2
• SMILES: OB1Oc2ccccc2c2c1cccc2
• Title of publication: Packing considerations of 10-oxa-9-boraphenanthrene derivatives
• Authors of publication: Budanow, Alexandra; Sinke, Tanja; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 662 - 667
• a: 25.627 ± 0.003 Å
• b: 5.1594 ± 0.0004 Å
• c: 14.7701 ± 0.0012 Å
• α: 90°
• β: 106.459 ± 0.007°
• γ: 90°
• Cell volume: 1872.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.2304
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes