Information card for entry 4130910

Structure parameters

• Formula: C24 H20 B N
• Calculated formula: C24 H20 B N
• SMILES: [B]1([n]2c(c3c(C1)cccc3)cccc2)(c1ccccc1)c1ccccc1
• Title of publication: Substituent Directed Phototransformations of BN-Heterocycles: Elimination vs Isomerization via Selective B-C Bond Cleavage.
• Authors of publication: Yang, Deng-Tao; Mellerup, Soren K.; Peng, Jin-Bao; Wang, Xiang; Li, Quan-Song; Wang, Suning
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11513 - 11516
• a: 12.4542 ± 0.0005 Å
• b: 15.7598 ± 0.0006 Å
• c: 9.765 ± 0.0004 Å
• α: 90°
• β: 107.055 ± 0.002°
• γ: 90°
• Cell volume: 1832.35 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No