Information card for entry 4064064

Structure parameters

• Formula: C37 H35 B N2
• Calculated formula: C37 H35 B N2
• SMILES: [B@@]12([n]3ccccc3c3n(c4c(c3[C@]31[C@@]2(C=C(C=C3C)C)C)cccc4)c1ccccc1)c1c(cc(cc1C)C)C.[B@]12([n]3ccccc3c3n(c4c(c3[C@@]31[C@]2(C=C(C=C3C)C)C)cccc4)c1ccccc1)c1c(cc(cc1C)C)C
• 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: 15.4517 ± 0.0017 Å
• b: 13.3461 ± 0.0011 Å
• c: 15.9493 ± 0.0015 Å
• α: 90°
• β: 111.807 ± 0.007°
• γ: 90°
• Cell volume: 3053.7 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3241
• Residual factor for significantly intense reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.2367
• Weighted residual factors for all reflections included in the refinement: 0.3252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No