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Information card for entry 1551005
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Coordinates | 1551005.cif |
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Original paper (by DOI) | HTML |
Chemical name | tBudmxFe2OCl2 |
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Formula | C49 H56 Cl2 Fe2 N4 O2 |
Calculated formula | C49 H56 Cl2 Fe2 N4 O2 |
SMILES | [Fe]12(Cl)O[Fe]3(Cl)[n]4c(ccc4C(C)(C)C)=C(c4n3c(C(C)(C)C)cc4)c3c4Oc5c(cccc5C(=c5[n]1c(cc5)C(C)(C)C)c1n2c(C(C)(C)C)cc1)C(c4ccc3)(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 | 19.178 ± 0.003 Å |
b | 13.2068 ± 0.0014 Å |
c | 20.033 ± 0.003 Å |
α | 90° |
β | 118.6° |
γ | 90° |
Cell volume | 4454.8 ± 1.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.1298 |
Residual factor for significantly intense reflections | 0.0717 |
Weighted residual factors for significantly intense reflections | 0.1593 |
Weighted residual factors for all reflections included in the refinement | 0.1862 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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