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Information card for entry 4109043
Preview
| Coordinates | 4109043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H31 B F20 N3 O3 Re |
|---|---|
| Calculated formula | C53 H31 B F20 N3 O3 Re |
| SMILES | [Re]123(=O)(Oc4ccccc4C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2ccccc2O1)=Nc1c(cc(cc1C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[Re]123(=O)(Oc4ccccc4C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2ccccc2O1)=Nc1c(cc(cc1C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Synthesis of Cationic Rhenium(VII) Oxo Imido Complexes and Their Tunability Towards Oxygen Atom Transfer |
| Authors of publication | Elon A. Ison; Jeanette E. Cessarich; Nicholas E. Travia; Phillip E. Fanwick; Mahdi M. Abu-Omar |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 1167 - 1178 |
| a | 12.3585 ± 0.0008 Å |
| b | 13.2595 ± 0.0005 Å |
| c | 16.1042 ± 0.0011 Å |
| α | 106.938 ± 0.003° |
| β | 103.032 ± 0.003° |
| γ | 90.219 ± 0.003° |
| Cell volume | 2452.6 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.077 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MO-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4109043.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109043.cif |
| 57794 | 2012-05-21 | cif/ Adding structures of 4109043 via cif-deposit CGI script. |
4109043.cif |
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Users of the data should acknowledge the original authors of the
structural data.