Information card for entry 1556070

Structure parameters

• Formula: C46 H36 B N
• Calculated formula: C46 H36 B N
• SMILES: [B]1([n]2c(c3c1cccc3)cccc2)(c1c(cc(cc1C)C)C)c1ccc(cc1)c1c2ccccc2c(c2ccccc12)c1ccccc1
• 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: 11.74 ± 0.0008 Å
• b: 19.9773 ± 0.0015 Å
• c: 15.4637 ± 0.0011 Å
• α: 90°
• β: 110.826 ± 0.003°
• γ: 90°
• Cell volume: 3389.8 ± 0.4 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: 0.091
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No