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Information card for entry 4131005
Preview
Coordinates | 4131005.cif |
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Original paper (by DOI) | HTML |
Formula | C45 H54 Co N3 O7 |
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Calculated formula | C45 H54 Co N3 O7 |
SMILES | C1(c2ccccc2)(c2ccccc2)[C@@H]2CCC[N]32Cc2cccc4C[N]56CCC[C@H]5C(c5ccccc5)(c5ccccc5)O[Co]36([n]24)(O1)OO.C1CCCO1.O.O |
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 | 13.5048 ± 0.0014 Å |
b | 13.8737 ± 0.0015 Å |
c | 21.217 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3975.2 ± 0.8 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0437 |
Residual factor for significantly intense reflections | 0.0381 |
Weighted residual factors for significantly intense reflections | 0.0979 |
Weighted residual factors for all reflections included in the refinement | 0.1015 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.