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Information card for entry 4345651
Preview
Coordinates | 4345651.cif |
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Original paper (by DOI) | HTML |
Formula | C36 H33 Fe N7 O |
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Calculated formula | C36 H33 Fe N7 O |
SMILES | [Fe]123(O)[N](Cc4n1c(cc4)/C=[NH+]/c1ccccc1)(Cc1n2c(cc1)/C=[NH+]/c1ccccc1)Cc1n3c(cc1)/C=N/c1ccccc1 |
Title of publication | Tuning the Fe(II/III) Redox Potential in Nonheme Fe(II)-Hydroxo Complexes through Primary and Secondary Coordination Sphere Modifications. |
Authors of publication | Gordon, Zachary; Drummond, Michael J.; Matson, Ellen M.; Bogart, Justin A.; Schelter, Eric J.; Lord, Richard L.; Fout, Alison R. |
Journal of publication | Inorganic chemistry |
Year of publication | 2017 |
Journal volume | 56 |
Journal issue | 9 |
Pages of publication | 4852 - 4863 |
a | 8.8142 ± 0.0006 Å |
b | 14.1429 ± 0.0009 Å |
c | 24.2432 ± 0.0016 Å |
α | 90° |
β | 91.705 ± 0.003° |
γ | 90° |
Cell volume | 3020.8 ± 0.3 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0504 |
Residual factor for significantly intense reflections | 0.0435 |
Weighted residual factors for significantly intense reflections | 0.109 |
Weighted residual factors for all reflections included in the refinement | 0.1123 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.191 |
Diffraction radiation probe | x-ray |
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/4345651.html
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