Information card for entry 2208269

Structure parameters

• Chemical name: 2-(p-tolyl)-1,3,2-benzodioxaborole
• Formula: C13 H11 B O2
• Calculated formula: C13 H11 B O2
• SMILES: O1c2c(OB1c1ccc(cc1)C)cccc2
• Title of publication: 2-(<i>p</i>-Tolyl)-1,3,2-benzodioxaborole
• Authors of publication: Bramham, George; Batsanov, Andrei S.; Marder, Todd B.; Norman, Nicholas C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o972 - o973
• a: 17.7405 ± 0.001 Å
• b: 4.9935 ± 0.0004 Å
• c: 12.3989 ± 0.0016 Å
• α: 90°
• β: 100.8 ± 0.01°
• γ: 90°
• Cell volume: 1078.93 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes