Information card for entry 4066887

Structure parameters

• Formula: C39 H41 B
• Calculated formula: C39 H41 B
• SMILES: B(c1ccc(c2ccc(c3c(cc(cc3C)C)C)cc2)cc1)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• Title of publication: Reactivity of Aryldimesitylboranes under Suzuki−Miyaura Coupling Conditions
• Authors of publication: Wang, Nan; Hudson, Zachary M.; Wang, Suning
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 18
• Pages of publication: 4007
• a: 18.0451 ± 0.0009 Å
• b: 8.335 ± 0.0004 Å
• c: 20.4276 ± 0.001 Å
• α: 90°
• β: 93.244 ± 0.004°
• γ: 90°
• Cell volume: 3067.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.1431
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No