Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4070544
Preview
| Coordinates | 4070544.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H56 Cl5 F P4 Ru |
|---|---|
| Calculated formula | C62 H56 Cl5 F P4 Ru |
| SMILES | [Ru]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#Cc1cccc(F)c1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Cl.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Intramolecular Optical Electron Transfer in Mixed-Valent Dinuclear Iron−Ruthenium Complexes Featuring a 1,4-Diethynylaryl Spacer |
| Authors of publication | Gauthier, Nicolas; Olivier, Céline; Rigaut, Stéphane; Touchard, Daniel; Roisnel, Thierry; Humphrey, Mark G.; Paul, Frédéric |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 6 |
| Pages of publication | 1063 |
| a | 14.0228 ± 0.0016 Å |
| b | 17.5293 ± 0.0017 Å |
| c | 23.478 ± 0.002 Å |
| α | 90° |
| β | 100.962 ± 0.007° |
| γ | 90° |
| Cell volume | 5665.8 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1362 |
| Residual factor for significantly intense reflections | 0.0846 |
| Weighted residual factors for significantly intense reflections | 0.1883 |
| Weighted residual factors for all reflections included in the refinement | 0.2149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178594 (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 4/07/05. |
4070544.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070544.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070544.cif |
| 42552 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070544 via cif-deposit CGI script. |
4070544.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.