Information card for entry 4086738

Structure parameters

• Chemical name: 5,5'-dimethoxydibenzo(2,4,6-isopropylphenyl)borole
• Formula: C29 H35 B O2
• Calculated formula: C29 H35 B O2
• SMILES: c12B(c3c(c2cc(cc1)OC)cc(cc3)OC)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Substituent Effects on the Properties of Borafluorenes
• Authors of publication: Smith, Mallory F.; Cassidy, S. Joel; Adams, Ian A.; Vasiliu, Monica; Gerlach, Deidra L.; Dixon, David A.; Rupar, Paul A.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 18
• Pages of publication: 3182
• a: 15.9247 ± 0.0004 Å
• b: 10.6597 ± 0.0003 Å
• c: 16.2801 ± 0.0005 Å
• α: 90°
• β: 113.886 ± 0.001°
• γ: 90°
• Cell volume: 2526.89 ± 0.12 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: 0.0667
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No