Information card for entry 1556068

Structure parameters

• Formula: C36 H28 B N
• Calculated formula: C36 H28 B N
• SMILES: [B]1([n]2c(c3c1cccc3)cccc2)(c1c(cc(cc1C)C)C)c1cc2ccc3cccc4ccc(c1)c2c34
• 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: 8.7223 ± 0.0002 Å
• b: 12.0422 ± 0.0003 Å
• c: 24.8833 ± 0.0006 Å
• α: 90°
• β: 92.4013 ± 0.0011°
• γ: 90°
• Cell volume: 2611.34 ± 0.11 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: 0.1115
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No