Information card for entry 4030738

Structure parameters

• Formula: C30 H36 B N
• Calculated formula: C30 H36 B N
• SMILES: B1(N(c2c(cccc2C(C)C)C(C)C)C(=Cc2c1cccc2)C(C)(C)C)c1ccccc1
• Title of publication: Synthesis of 1,2-Borazaronaphthalenes from Imines by Base-Promoted Borylation of C-H bond.
• Authors of publication: Liu, Xinwang; Wu, Pengbo; Li, Jianfeng; Cui, Chunming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 3737 - 3744
• a: 12.188 ± 0.003 Å
• b: 12.09 ± 0.003 Å
• c: 16.69 ± 0.004 Å
• α: 90°
• β: 95.644 ± 0.005°
• γ: 90°
• Cell volume: 2447.4 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No