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Information card for entry 4081169
Preview
| Coordinates | 4081169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H38 F6 N8 O12 Ru2 S2 |
|---|---|
| Calculated formula | C32 H38 F6 N8 O12 Ru2 S2 |
| Title of publication | Reactivity of a (Bis-NHC)tricarbonylruthenium(0) Complex with Methyl Triflate and Methyl Iodide. Formation of Methyl- and Acetylruthenium(II) Derivatives: Experimental Results and Mechanistic DFT Calculations |
| Authors of publication | Cabeza, Javier A.; Damonte, Marina; García-Álvarez, Pablo; Pérez-Carre Enrique |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 15 |
| Pages of publication | 4382 |
| a | 24.4685 ± 0.0008 Å |
| b | 6.5425 ± 0.0002 Å |
| c | 25.8504 ± 0.0008 Å |
| α | 90° |
| β | 93.07 ± 0.003° |
| γ | 90° |
| Cell volume | 4132.3 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4081169.cif |
| 178700 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11. |
4081169.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4081169.cif |
| 88019 | 2013-08-27 | cif/ Adding structures of 4081169, 4081170 via cif-deposit CGI script. |
4081169.cif |
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