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Information card for entry 4084739
Preview
| Coordinates | 4084739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C103.5 H85 B Cl2.5 N2 O2 P3 Ru |
|---|---|
| Calculated formula | C103.5 H85 B Cl2.5 N2 O2 P3 Ru |
| Title of publication | Interconversion between Ruthenacyclohexadiene and Ruthenabenzene: A Combined Experimental and Theoretical Study |
| Authors of publication | Zhang, Hong; Lin, Ran; Li, Jinhua; Zhu, Jun; Xia, Haiping |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 19 |
| Pages of publication | 5606 |
| a | 14.719 ± 0.003 Å |
| b | 14.721 ± 0.003 Å |
| c | 20.342 ± 0.004 Å |
| α | 106.02 ± 0.03° |
| β | 92.77 ± 0.03° |
| γ | 94.43 ± 0.03° |
| Cell volume | 4212.7 ± 1.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1222 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4084739.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. |
4084739.cif |
| 126808 | 2014-11-11 | cif/ Adding structures of 4084739 via cif-deposit CGI script. |
4084739.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.