Information card for entry 4064065

Structure parameters

• Formula: C37 H35 B N2
• Calculated formula: C37 H35 B N2
• SMILES: [n]12ccccc1c1n(c3c(c1[B]2(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)cccc3)c1ccccc1
• Title of publication: Photoisomerization of 1-Phenyl-2-(pyridin-2-yl)indole BMes2: The Dark Isomer
• Authors of publication: Amarne, Hazem; Baik, Chul; Wang, Rui-Yao; Wang, Suning
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 665
• a: 7.8712 ± 0.0006 Å
• b: 21.2798 ± 0.0014 Å
• c: 34.785 ± 0.003 Å
• α: 90°
• β: 94.42 ± 0.005°
• γ: 90°
• Cell volume: 5809.1 ± 0.8 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: 0.2804
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No