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Information card for entry 4068406
Preview
| Coordinates | 4068406.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H29 Cl F6 Ir N4 P |
|---|---|
| Calculated formula | C21 H29 Cl F6 Ir N4 P |
| SMILES | [Ir]12345(Cl)([n]6cccnc6N6C=5N(C=C6)CCCC)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Iridium and Ruthenium Complexes with Chelating N-Heterocyclic Carbenes: Efficient Catalysts for Transfer Hydrogenation, β-Alkylation of Alcohols, and N-Alkylation of Amines |
| Authors of publication | Gnanamgari, Dinakar; Sauer, Effiette L. O.; Schley, Nathan D.; Butler, Chase; Incarvito, Christopher D.; Crabtree, Robert H. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 1 |
| Pages of publication | 321 |
| a | 7.5743 ± 0.0004 Å |
| b | 15.7519 ± 0.0008 Å |
| c | 21.3385 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2545.9 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178574 (current) | 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 4/06/84. |
4068406.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068406.cif |
| 39752 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068406, 4068407 via cif-deposit CGI script. |
4068406.cif |
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Users of the data should acknowledge the original authors of the
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