Information card for entry 4126652

Structure parameters

• Formula: C52 H77 B2 K2 N O13
• Calculated formula: C52 H77 B2 K2 N O13
• SMILES: C1=C(c2cccc3C(=CB(c4ccccc4)N(c23)B1c1ccccc1)C)C.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[K]23456.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[K]23456.C1CCCO1
• Title of publication: B-N-B Bond Embedded Phenalenyl and Its Anions.
• Authors of publication: Wei, Haipeng; Liu, Yulan; Gopalakrishna, Tullimilli Y.; Phan, Hoa; Huang, Xiaobo; Bao, Lipiao; Guo, Jing; Zhou, Jun; Luo, Shenglian; Wu, Jishan; Zeng, Zebing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 26.891 ± 0.002 Å
• b: 20.864 ± 0.002 Å
• c: 21.661 ± 0.002 Å
• α: 90°
• β: 113.626 ± 0.002°
• γ: 90°
• Cell volume: 11134.3 ± 1.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No