Information card for entry 4105127

Structure parameters

• Formula: C37 H36 B N
• Calculated formula: C37 H36 B N
• SMILES: [B]1([n]2c(c3c1cccc3)ccc(c2)/C=C/c1ccccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Enhancing the Photochemical Stability of N,C-Chelate Boryl Compounds: C-C Bond Formation versus C=C Bond cis,trans-Isomerization
• Authors of publication: Chul Baik; Zachary M. Hudson; Hazem Amarne; Suning Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 14549 - 14559
• a: 14.9202 ± 0.0016 Å
• b: 14.1025 ± 0.0015 Å
• c: 15.2798 ± 0.0016 Å
• α: 90°
• β: 101.111 ± 0.001°
• γ: 90°
• Cell volume: 3154.8 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No