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Information card for entry 7027325
Preview
| Coordinates | 7027325.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Bis(tricyclohexylphosphine)carbonyldinitrosylrhenium(-I) Tetrakis(3,5-bis(trifluoromethyl)phenyl)borate |
|---|---|
| Formula | C69.5 H79 B Cl F24 N2 O3 P2 Re |
| Calculated formula | C69.5 H79 B Cl F24 N2 O3 P2 Re |
| Title of publication | Co-ordination chemistry of the [Re(NO)2(PR3)2]+ fragment: crystallographic and computational studies † |
| Authors of publication | Jacobsen, Heiko; Heinze, Katja; Llamazares, Angela; Schmalle, Helmut W.; Artus, Georg; Berke, Heinz |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 11 |
| Pages of publication | 1717 |
| a | 12.9909 ± 0.0012 Å |
| b | 16.67 ± 0.0016 Å |
| c | 19.0701 ± 0.0019 Å |
| α | 79.633 ± 0.012° |
| β | 71.952 ± 0.011° |
| γ | 79.44 ± 0.011° |
| Cell volume | 3826.4 ± 0.7 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0823 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.1585 |
| Weighted residual factors for all reflections included in the refinement | 0.1977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.388 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7027325.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7027325.cif |
| 95269 | 2014-01-28 | cif/ Adding structures of 7027324, 7027325, 7027326, 7027327 via cif-deposit CGI script. |
7027325.cif |
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Users of the data should acknowledge the original authors of the
structural data.