Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4070663
Preview
| Coordinates | 4070663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H35 Cl2 N4 O5.5 Ru |
|---|---|
| Calculated formula | C22 H35 Cl2 N4 O5.5 Ru |
| SMILES | [Ru]1(OC(=O)O1)(C#[O])(C#[O])(=C1N(C(=C(N1CC)C)C)CC)=C1N(C(=C(N1CC)C)C)CC.ClCCl.O |
| Title of publication | Cleavage of Ru3(CO)12 by N-Heterocyclic Carbenes: Isolation of cis- and trans-Ru(NHC)2(CO)3 and Reaction with O2To Form Ru(NHC)2(CO)2(CO3) |
| Authors of publication | Ellul, Charles E.; Saker, Olly; Mahon, Mary F.; Apperley, David C.; Whittlesey, Michael K. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 1 |
| Pages of publication | 100 |
| a | 15.664 ± 0.0001 Å |
| b | 9.659 ± 0.0001 Å |
| c | 36.012 ± 0.0003 Å |
| α | 90° |
| β | 93.325 ± 0.001° |
| γ | 90° |
| Cell volume | 5439.39 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178595 (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 4/07/06. |
4070663.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070663.cif |
| 89807 | 2013-11-12 | smi/4 Adding SMILES of metal carbonyls. |
4070663.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070663.cif |
| 42628 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070660, 4070661, 4070662, 4070663, 4070664, 4070665, 4070666 via cif-deposit CGI script. |
4070663.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.