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Information card for entry 1551002
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Coordinates | 1551002.cif |
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Original paper (by DOI) | HTML |
Chemical name | tBudmxFe2O |
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Formula | C49 H56 Fe2 N4 O2 |
Calculated formula | C49 H56 Fe2 N4 O2 |
SMILES | [Fe]12O[Fe]3[n]4c(=C(c5n3c(cc5)C(C)(C)C)c3c5Oc6c(C(=c7[n]2c(cc7)C(C)(C)C)c2n1c(C(C)(C)C)cc2)cccc6C(C)(c5ccc3)C)ccc4C(C)(C)C |
Title of publication | Diiron Oxo Reactivity in a Weak-Field Environment |
Authors of publication | Betley, Theodore; Johnson, Elizabeth J.; Kleinlein, Claudia; Musgrave, Rebecca A. |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 19.775 ± 0.002 Å |
b | 12.6596 ± 0.0014 Å |
c | 18.9582 ± 0.0017 Å |
α | 90° |
β | 115.027 ± 0.003° |
γ | 90° |
Cell volume | 4300.4 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0999 |
Residual factor for significantly intense reflections | 0.0551 |
Weighted residual factors for significantly intense reflections | 0.0959 |
Weighted residual factors for all reflections included in the refinement | 0.1094 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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