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Information card for entry 4069517
Preview
| Coordinates | 4069517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H25 As Cl2 I Ir N O2 |
|---|---|
| Calculated formula | C28 H25 As Cl2 I Ir N O2 |
| SMILES | [Ir]1(I)(Cl)(Cl)([O]=CN(C=1)C)C#[O].[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Competitive Activation of a Methyl C−H Bond of Dimethylformamide at an Iridium Center |
| Authors of publication | Scott, Valerie J.; Henling, Lawrence M.; Day, Michael W.; Bercaw, John E.; Labinger, Jay A. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 14 |
| Pages of publication | 4229 |
| a | 10.0906 ± 0.0003 Å |
| b | 10.4936 ± 0.0003 Å |
| c | 14.0657 ± 0.0004 Å |
| α | 90.084 ± 0.001° |
| β | 107.549 ± 0.001° |
| γ | 94.286 ± 0.001° |
| Cell volume | 1415.63 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0408 |
| Weighted residual factors for all reflections included in the refinement | 0.0426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.404 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4069517.cif |
| 178584 | 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 4/06/95. |
4069517.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069517.cif |
| 40315 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069517 via cif-deposit CGI script. |
4069517.cif |
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Users of the data should acknowledge the original authors of the
structural data.