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Information card for entry 1551000
Preview
Coordinates | 1551000.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | tBudmxFe2Mes2 |
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Formula | C67 H78 Fe2 N4 O |
Calculated formula | C67 H78 Fe2 N4 O |
SMILES | [Fe]1([n]2c(=C(c3n1c(cc3)C(C)(C)C)c1c3Oc4c(cccc4C(c3ccc1)(C)C)C1=c3[n]([Fe](n4c(ccc14)C(C)(C)C)c1c(C)cc(cc1C)C)c(cc3)C(C)(C)C)ccc2C(C)(C)C)c1c(cc(cc1C)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 | 12.6756 ± 0.0009 Å |
b | 13.0518 ± 0.0008 Å |
c | 21.4971 ± 0.0015 Å |
α | 80.777 ± 0.002° |
β | 87.931 ± 0.002° |
γ | 73.976 ± 0.002° |
Cell volume | 3374 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0623 |
Residual factor for significantly intense reflections | 0.0409 |
Weighted residual factors for significantly intense reflections | 0.0924 |
Weighted residual factors for all reflections included in the refinement | 0.1001 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1551000.html
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