Information card for entry 1570341

Structure parameters

• Chemical name: di-1-naphthyl(2,3,4,5,6-pentamethylphenyl)borane
• Formula: C31 H29 B
• Calculated formula: C31 H29 B
• SMILES: c1(c(c(c(c(c1C)C)C)C)C)B(c1cccc2ccccc12)c1cccc2ccccc12
• Title of publication: Rapid, iterative syntheses of unsymmetrical di- and triarylboranes from crystalline aryldifluoroboranes.
• Authors of publication: Turnbull, Douglas; Légaré, Marc-André
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 48
• Pages of publication: 14256 - 14261
• a: 18.0452 ± 0.0005 Å
• b: 7.7356 ± 0.0002 Å
• c: 17.4913 ± 0.0005 Å
• α: 90°
• β: 102.054 ± 0.002°
• γ: 90°
• Cell volume: 2387.78 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 3
• 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: 0.1051
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9991
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No