Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4064104
Preview
| Coordinates | 4064104.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H8 N2 O9 Ru3 |
|---|---|
| Calculated formula | C14 H8 N2 O9 Ru3 |
| SMILES | C12[N]3(CC=CN1C)[Ru]14(C#[O])(C#[O])(C#[O])[Ru]=2(C#[O])(C#[O])(C#[O])[Ru]31(C#[O])(C#[O])(C#[O])[H]4 |
| Title of publication | Reactivity of Cationic Triruthenium Carbonyl Clusters: From Pyrimidinium Ligands to N-Heterocyclic Carbenes |
| Authors of publication | Cabeza, Javier A.; del Río, Ignacio; Pérez-Carreño, Enrique; Pruneda, Vanessa |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1148 |
| a | 8.8891 ± 0.0002 Å |
| b | 8.9331 ± 0.0002 Å |
| c | 12.7932 ± 0.0004 Å |
| α | 90.455 ± 0.002° |
| β | 94.805 ± 0.002° |
| γ | 110.822 ± 0.002° |
| Cell volume | 945.41 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178535 (current) | 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 4/06/41. |
4064104.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064104.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064104.cif |
| 32783 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064103, 4064104, 4064105, 4064106, 4064107 via cif-deposit CGI script. |
4064104.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.