Information card for entry 4131004

Structure parameters

• Formula: C45 H51 B Co F4 N3 O4
• Calculated formula: C45 H51 B Co F4 N3 O4
• SMILES: [B](F)(F)(F)[F-].C1(c2ccccc2)(c2ccccc2)[C@@H]2CCC[N]32Cc2cccc4C[N]56CCC[C@H]5C(c5ccccc5)(c5ccccc5)O[Co]36([n]24)(O1)[OH2].C1CCCO1
• Title of publication: A Structurally Characterized Nonheme Cobalt-Hydroperoxo Complex Derived from Its Superoxo Intermediate via Hydrogen Atom Abstraction.
• Authors of publication: Wang, Chun-Chieh; Chang, Hao-Ching; Lai, Yei-Chen; Fang, Huayi; Li, Chieh-Chin; Hsu, Hung-Kai; Li, Zong-Yan; Lin, Tien-Sung; Kuo, Ting-Shen; Neese, Frank; Ye, Shengfa; Chiang, Yun-Wei; Tsai, Ming-Li; Liaw, Wen-Feng; Lee, Way-Zen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 43
• Pages of publication: 14186 - 14189
• a: 13.6583 ± 0.0012 Å
• b: 13.9494 ± 0.0013 Å
• c: 20.992 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3999.5 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No