Information card for entry 4105130

Structure parameters

• Formula: C99 H96 B3 N3
• Calculated formula: C99 H96 B3 N3
• SMILES: [n]12cc(/C=C/c3cc(cc(c3)/C=C/c3c[n]4c(cc3)c3ccccc3[B]4(c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)/C=C/c3c[n]4c(cc3)c3ccccc3[B]4(c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)ccc1c1ccccc1[B]2(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: 16.582 ± 0.004 Å
• b: 17.149 ± 0.004 Å
• c: 19.939 ± 0.006 Å
• α: 79.126 ± 0.004°
• β: 65.471 ± 0.003°
• γ: 64.616 ± 0.003°
• Cell volume: 4660 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1993
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No