Information card for entry 4126293

Structure parameters

• Formula: C68 H107 B3 Br2 N4 O Si2
• Calculated formula: C68 H107 B3 Br2 N4 O Si2
• SMILES: [B]1(Br)(=C2N(C=CN2c2c(C(C)C)cccc2C(C)C)c2c(C(C)C)cccc2C(C)C)C([B](=C\2CC(B(N2c2c(C(C)C)cccc2C(C)C)OC)([Si](C)(C)C)[Si](C)(C)C)\Br)=[N]1c1c(C(C)C)cccc1C(C)C.CCCCCC
• Title of publication: Alkene-Carbene Isomerization induced by Borane: Access to an Asymmetrical Diborene.
• Authors of publication: Lu, Wei; Li, Yongxin; Ganguly, Rakesh; Kinjo, Rei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 14.4344 ± 0.0002 Å
• b: 20.9581 ± 0.0003 Å
• c: 23.3737 ± 0.0003 Å
• α: 90°
• β: 94.415 ± 0.0008°
• γ: 90°
• Cell volume: 7049.97 ± 0.17 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No