Information card for entry 1558374

Structure parameters

• Formula: C66 H78 B2 N4
• Calculated formula: C66 H78 B2 N4
• SMILES: [N]12=NB([C@H]3[C@@]1(C(=C(C=C3C)C)c1c(c(c3c(cc(cc3C)C)C)ccc1)[B]2=C1N(C(=C(N1C(C)C)C)C)C(C)C)C)c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C.c1(ccccc1)C.[N]12=NB([C@@H]3[C@]1(C(=C(C=C3C)C)c1c(c(c3c(cc(cc3C)C)C)ccc1)[B]2=C1N(C(=C(N1C(C)C)C)C)C(C)C)C)c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C.c1(ccccc1)C
• Title of publication: BNN-1,3-dipoles: isolation and intramolecular cycloaddition with unactivated arenes
• Authors of publication: Guo, Rui; Jiang, Jingxing; Hu, Chenyang; Liu, Liu Leo; Cui, Ping; Zhao, Meihua; Ke, Zhuofeng; Tung, Chen-Ho; Kong, Lingbing
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 11.75034 ± 0.00011 Å
• b: 23.8044 ± 0.0003 Å
• c: 19.95734 ± 0.00018 Å
• α: 90°
• β: 98.1553 ± 0.0009°
• γ: 90°
• Cell volume: 5525.81 ± 0.1 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0568
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No