Information card for entry 4108410

Structure parameters

• Formula: C47 H51 B2 N
• Calculated formula: C47 H51 B2 N
• SMILES: [B]1([n]2cc(B(c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)ccc2c2ccccc12)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Reversible Intramolecular C-C Bond Formation/Breaking and Color Switching Mediated by a N,C-Chelate in (2-ph-py)BMes2 and (5-BMes2-2-ph-py)BMes2
• Authors of publication: Ying-Li Rao; Hazem Amarne; Shu-Bin Zhao; Theresa M. McCormick; Sanela Martić; Yi Sun; Rui-Yao Wang; Suning Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12898 - 12900
• a: 15.292 ± 0.004 Å
• b: 24.012 ± 0.006 Å
• c: 21.457 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7879 ± 3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No