Information card for entry 4035192

Structure parameters

• Formula: C30 H28 B N
• Calculated formula: C30 H28 B N
• SMILES: c12[B]([n]3ccccc3c2cccc1)(c1c(cc(cc1C)C)C)c1c(C)cc(C#C)cc1C
• Title of publication: Controlling Isomerization Selectivity in Chiral, Photochromic N,C-Chelate Organoboron Systems with Extended π-Conjugation.
• Authors of publication: Mellerup, Soren K.; Li, Cally; Wang, Xiang; Wang, Suning
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11970 - 11977
• a: 11.7753 ± 0.0004 Å
• b: 14.8277 ± 0.0004 Å
• c: 14.2674 ± 0.0004 Å
• α: 90°
• β: 110.892 ± 0.001°
• γ: 90°
• Cell volume: 2327.32 ± 0.12 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: 0.0535
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No