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Information card for entry 4072312
Preview
| Coordinates | 4072312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27.67 H28 Br F6 Ir N2.33 Sb |
|---|---|
| Calculated formula | C27.6667 H28 Br F6 Ir N2.33333 Sb |
| SMILES | [IrH]1234(Br)([CH]5=[CH]1CC[CH]2=[CH]3CC5)c1c2c(ccc3ccc[n]4c23)cc[n+]1Cc1ccccc1.CC#N.F[Sb](F)(F)(F)(F)[F-] |
| Title of publication | Pyridine-Based N-Heterocyclic Carbene Hydride Complexes of Iridium via C−H Activation |
| Authors of publication | Song, Guoyong; Zhang, Yao; Su, Yan; Deng, Weiqiao; Han, Keli; Li, Xingwei |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 23 |
| Pages of publication | 6193 |
| a | 13.0166 ± 0.0004 Å |
| b | 13.5422 ± 0.0004 Å |
| c | 24.0445 ± 0.0007 Å |
| α | 85.127 ± 0.001° |
| β | 82.979 ± 0.002° |
| γ | 87.956 ± 0.001° |
| Cell volume | 4190 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0848 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178612 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/23. |
4072312.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072312.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072312.cif |
| 44347 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072312 via cif-deposit CGI script. |
4072312.cif |
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Users of the data should acknowledge the original authors of the
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