Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4070777
Preview
| Coordinates | 4070777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Ir(IPr)(CO)2Cl] |
|---|---|
| Formula | C29 H36 Cl Ir N2 O2 |
| Calculated formula | C29 H36 Cl Ir N2 O2 |
| SMILES | [Ir](Cl)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(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 | 10.6033 ± 0.0004 Å |
| b | 15.1588 ± 0.0005 Å |
| c | 18.2189 ± 0.0006 Å |
| α | 90° |
| β | 97.654 ± 0.001° |
| γ | 90° |
| Cell volume | 2902.29 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0253 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for significantly intense reflections | 0.0454 |
| Weighted residual factors for all reflections included in the refinement | 0.0481 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| 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. |
4070777.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070777.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070777.cif |
| 42692 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070777 via cif-deposit CGI script. |
4070777.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.