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Information card for entry 1513665
Preview
| Coordinates | 1513665.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 07217a |
|---|---|
| Formula | C19 H37 F6 Fe N5 O8 S2 |
| Calculated formula | C19 H37 F6 Fe N5 O8 S2 |
| SMILES | [Fe]1234(=O)[N]5(CC[N]1(CCC[N]2(CC[N]3(CCC5)C)C)C)CC(=[O]4)N(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | An Ultra-Stable Oxoiron(IV) Complex and Its Blue Conjugate Base. |
| Authors of publication | England, Jason; Bigelow, Jennifer O; Van Heuvelen, Katherine M; Farquhar, Erik R; Martinho, Marléne; Meier, Katlyn K; Frisch, Jonathan R; Münck, Eckard; Que, Jr, Lawrence |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 1204 - 1215 |
| a | 12.4264 ± 0.0012 Å |
| b | 11.0862 ± 0.001 Å |
| c | 20.4399 ± 0.0019 Å |
| α | 90° |
| β | 94.5 ± 0.002° |
| γ | 90° |
| Cell volume | 2807.2 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513665.cif |
| 111176 | 2014-04-21 | cif/ Updating files of 1513665 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-10052/cifs/1513665.cif. |
1513665.cif |
| 105102 | 2014-03-11 | cif/ Adding structures of 1513664, 1513665 via cif-deposit CGI script. |
1513665.cif |
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