Information card for entry 4081807

Structure parameters

• Formula: C49 H71 B K N2 O7
• Calculated formula: C49 H71 B K N2 O7
• SMILES: B12c3c4cccc3C(c3c2c(ccc3)C(c2c1c(C4(C)C)ccc2)(C)C)(C)C.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.O1CCCC1
• Title of publication: A Radical Anion of Structurally Constrained Triphenylborane
• Authors of publication: Kushida, Tomokatsu; Yamaguchi, Shigehiro
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 22
• Pages of publication: 6654
• a: 19.628 ± 0.01 Å
• b: 21.691 ± 0.013 Å
• c: 21.83 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9294 ± 9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No