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Information card for entry 4338456
Preview
| Coordinates | 4338456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 04145a |
|---|---|
| Formula | C26 H39 F6 Fe N6 O6 P S2 |
| Calculated formula | C26 H39 F6 Fe N6 O6 P S2 |
| SMILES | [Fe]12([n]3c(P(c4[n]1c(cn4CC)C(C)C)c1[n]2c(cn1CC)C(C)C)n(cc3C(C)C)CC)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F |
| Title of publication | Highest Recorded N-O Stretching Frequency for 6-Coordinate {Fe-NO}(7) Complexes: An Iron Nitrosyl Model for His3 Active Sites. |
| Authors of publication | Li, Jia; Banerjee, Atanu; Pawlak, Piotr L.; Brennessel, William W.; Chavez, Ferman A. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 11 |
| Pages of publication | 5414 - 5416 |
| a | 9.4972 ± 0.0008 Å |
| b | 10.0608 ± 0.0008 Å |
| c | 18.4293 ± 0.0015 Å |
| α | 86.81 ± 0.001° |
| β | 81.916 ± 0.001° |
| γ | 87.187 ± 0.001° |
| Cell volume | 1739.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179487 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/84. |
4338456.cif |
| 115748 | 2014-06-05 | cif/ Updating files of 4338456, 4338457 Original log message: Adding full bibliography for 4338456--4338457.cif. |
4338456.cif |
| 113982 | 2014-05-20 | cif/ Adding structures of 4338456, 4338457 via cif-deposit CGI script. |
4338456.cif |
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