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Information card for entry 4070771
Preview
| Coordinates | 4070771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H32 Cl Ir N2 O2 |
|---|---|
| Calculated formula | C25 H32 Cl Ir N2 O2 |
| SMILES | [Ir](Cl)(=C1N(C23CC4CC(CC(C4)C2)C3)C=CN1C12CC3CC(CC(C3)C2)C1)(C#[O])C#[O] |
| Title of publication | Determination of N-Heterocyclic Carbene (NHC) Steric and Electronic Parameters using the [(NHC)Ir(CO)2Cl] System |
| Authors of publication | Kelly III, Roy A.; Clavier, Hervé; Giudice, Simona; Scott, Natalie M.; Stevens, Edwin D.; Bordner, Jon; Samardjiev, Ivan; Hoff, Carl D.; Cavallo, Luigi; Nolan, Steven P. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 2 |
| Pages of publication | 202 |
| a | 13.0031 ± 0.0004 Å |
| b | 18.1724 ± 0.0006 Å |
| c | 20.0288 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4732.8 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 568 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0279 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178596 (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 4/07/07. |
4070771.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070771.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070771.cif |
| 42686 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070771 via cif-deposit CGI script. |
4070771.cif |
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Users of the data should acknowledge the original authors of the
structural data.