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Information card for entry 4350692
Preview
Coordinates | 4350692.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33 H31 F12 Fe N9 O4 P2 |
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Calculated formula | C33 H31 F12 Fe N9 O4 P2 |
SMILES | [Fe]123([n]4c(N5C=2N(C=C5)CN2C=3N(C=C2)c2[n]1cccc2)cccc4)([n]1ccc(cc1)C(=O)OC)[n]1ccc(cc1)C(=O)OC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC |
Title of publication | Making oxidation potentials predictable: coordination of additives applied to the electronic fine tuning of an iron(II) complex. |
Authors of publication | Haslinger, Stefan; Kück, Jens W; Hahn, Eva M.; Cokoja, Mirza; Pöthig, Alexander; Basset, Jean-Marie; Kühn, Fritz E |
Journal of publication | Inorganic chemistry |
Year of publication | 2014 |
Journal volume | 53 |
Journal issue | 21 |
Pages of publication | 11573 - 11583 |
a | 8.4369 ± 0.0003 Å |
b | 22.6147 ± 0.0008 Å |
c | 20.3046 ± 0.0008 Å |
α | 90° |
β | 90.9 ± 0.002° |
γ | 90° |
Cell volume | 3873.6 ± 0.2 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0775 |
Residual factor for significantly intense reflections | 0.051 |
Weighted residual factors for significantly intense reflections | 0.1194 |
Weighted residual factors for all reflections included in the refinement | 0.1317 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
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/4350692.html
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