Information card for entry 1513382

Structure parameters

• Formula: C29 H31 B N2
• Calculated formula: C29 H31 B N2
• SMILES: [B]1([n]2c(c3ncccc3C1)cccc2)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Chelation-assisted photoelimination of b,n-heterocycles.
• Authors of publication: Ko, Soo-Byung; Lu, Jia-Sheng; Wang, Suning
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 616 - 619
• a: 10.065 ± 0.002 Å
• b: 15.889 ± 0.003 Å
• c: 15.467 ± 0.003 Å
• α: 90°
• β: 106.885 ± 0.003°
• γ: 90°
• Cell volume: 2366.9 ± 0.8 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: 0.1293
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No