Information card for entry 4030737

Structure parameters

• Formula: C24 H31 B Br N
• Calculated formula: C24 H31 B Br N
• SMILES: B1(c2ccccc2C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)Br
• 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: 34.465 ± 0.005 Å
• b: 16.955 ± 0.002 Å
• c: 15.653 ± 0.002 Å
• α: 90°
• β: 103.019 ± 0.002°
• γ: 90°
• Cell volume: 8912 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0721
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No