Information card for entry 1556072

Structure parameters

• Formula: C30 H26 B N
• Calculated formula: C30 H26 B N
• SMILES: B1(N2C(c3c(cccc3)c3c1c1c(cc3)cccc1)C=CC=C2)c1c(cc(cc1C)C)C
• Title of publication: Triplet Energy and π-Conjugation Effects on Photoisomerization of Chiral N,C-Chelate Organoborons with PAH Substituents.
• Authors of publication: Mellerup, Soren K.; Häfele, Lisa; Lorbach, Andreas; Wang, Xiang; Wang, Suning
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 3851 - 3854
• a: 9.1115 ± 0.0005 Å
• b: 14.7945 ± 0.0009 Å
• c: 16.9449 ± 0.0011 Å
• α: 90°
• β: 100.664 ± 0.0017°
• γ: 90°
• Cell volume: 2244.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1071
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No