Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4083889
Preview
| Coordinates | 4083889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66.5 H64 Cl4 P4 Ru Si |
|---|---|
| Calculated formula | C66.5 H64 Cl4 P4 Ru Si |
| Title of publication | Combined Spectroscopic and Quantum Chemical Study of [trans-Ru(C\τb CC6H4R1-4)2(dppe)2]n+and [trans-Ru(C≡CC6H4R1-4)(C\τb CC6H4R2-4)(dppe)2]n+(n= 0, 1) Complexes: Interpretations beyond the Lowest Energy Conformer Paradigm |
| Authors of publication | Marqués-González, Santiago; Parthey, Matthias; Yufit, Dmitry S.; Howard, Judith A. K.; Kaupp, Martin; Low, Paul J. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 18 |
| Pages of publication | 4947 |
| a | 13.4989 ± 0.0004 Å |
| b | 14.8937 ± 0.0004 Å |
| c | 17.8696 ± 0.0005 Å |
| α | 113.418 ± 0.01° |
| β | 98.65 ± 0.01° |
| γ | 103.321 ± 0.01° |
| Cell volume | 3088 ± 0.4 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1132 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.157 |
| Weighted residual factors for all reflections included in the refinement | 0.178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4083889.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4083889.cif |
| 126004 | 2014-10-30 | cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds. |
4083889.cif |
| 118960 | 2014-07-04 | cif/ Adding structures of 4083889, 4083890, 4083891, 4083892, 4083893, 4083894, 4083895, 4083896, 4083897, 4083898, 4083899, 4083900 via cif-deposit CGI script. |
4083889.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.