Information card for entry 4126649

Structure parameters

• Formula: C42 H63 B2 K2 N O12
• Calculated formula: C42 H63 B2 K2 N O12
• SMILES: [K]12345[O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]5CC[O]4CC6.N12c3c4cccc3C(=CB2c2ccccc2B4C=C1C)C
• 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: 21.3567 ± 0.0006 Å
• b: 12.1209 ± 0.0003 Å
• c: 34.9719 ± 0.0011 Å
• α: 90°
• β: 93.131 ± 0.003°
• γ: 90°
• Cell volume: 9039.4 ± 0.4 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0917
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.229
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No