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Information card for entry 4068883
Preview
| Coordinates | 4068883.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H36 F6 Ir N4 P |
|---|---|
| Calculated formula | C29 H36 F6 Ir N4 P |
| SMILES | [Ir]12345([CH]6=[CH]1CC[CH]2=[CH]3CC6)[n]1c(C[N]5(Cc2[n]4c(ccc2)C)Cc2nc(ccc2)C)cccc1C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Activation of Carbon Monoxide by (Me3tpa)Rh and (Me3tpa)Ir |
| Authors of publication | Dzik, Wojciech I.; Smits, Jan M. M.; Reek, Joost N. H.; de Bruin, Bas |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 6 |
| Pages of publication | 1631 |
| a | 8.5161 ± 0.0005 Å |
| b | 18.9926 ± 0.0016 Å |
| c | 18.2925 ± 0.0017 Å |
| α | 90° |
| β | 100.487 ± 0.008° |
| γ | 90° |
| Cell volume | 2909.3 ± 0.4 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for all reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.0441 |
| Weighted residual factors for all reflections included in the refinement | 0.0472 |
| Goodness-of-fit parameter for all reflections | 1.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4068883.cif |
| 178578 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/88. |
4068883.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068883.cif |
| 40022 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068880, 4068881, 4068882, 4068883, 4068884, 4068885 via cif-deposit CGI script. |
4068883.cif |
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Users of the data should acknowledge the original authors of the
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