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Information card for entry 4069174
Preview
| Coordinates | 4069174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | dioxygen-tetrakis(trimethylphosphine)iridium(I) chloride monohydrate acetonitrile monosolvate |
|---|---|
| Formula | C14 H41 Cl Ir N O3 P4 |
| Calculated formula | C14 H41 Cl Ir N O3 P4 |
| SMILES | [Ir]1([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)OO1.[Cl-].O.N#CC |
| Title of publication | Oxidative Addition of X−H (X = C, N, O) Bonds to [Ir(PMe3)4]Cl and Catalytic Hydration of Acetonitrile Using its Peroxo Derivative, [Ir(O2)(PMe3)4]Cl, as Catalyst Precursor |
| Authors of publication | Crestani, Marco G.; Steffen, Andreas; Kenwright, Alan M.; Batsanov, Andrei S.; Howard, Judith A. K.; Marder, Todd B. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 9 |
| Pages of publication | 2904 |
| a | 15.4434 ± 0.0011 Å |
| b | 9.8877 ± 0.0004 Å |
| c | 16.5909 ± 0.0012 Å |
| α | 90° |
| β | 104.22 ± 0.01° |
| γ | 90° |
| Cell volume | 2455.8 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.175 |
| 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. |
4069174.cif |
| 178580 | 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 4/06/91. |
4069174.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069174.cif |
| 40161 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069168, 4069169, 4069170, 4069171, 4069172, 4069173, 4069174 via cif-deposit CGI script. |
4069174.cif |
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