Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4074635
Preview
| Coordinates | 4074635.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H26 O7 Ru2 |
|---|---|
| Calculated formula | C31 H26 O7 Ru2 |
| SMILES | [Ru]123([Ru]4567(C#[O])(C#[O])[c]8([C]93=[C]2(C1c1ccc(OC)cc1)CCC9)[cH]4[cH]5[cH]6[c]78Cc1ccc(OC)cc1)(C#[O])(C#[O])C#[O] |
| Title of publication | Reactions of CpArCHCHArCp with Ru3(CO)12: An Unexpected Cleavage of a Bridging C‒C Bond and Coupling of the Two Cyclopentadienyl Rings to Fulvalene Diruthenium Complexes |
| Authors of publication | Li, Bin; Wang, Baiquan; Xu, Shansheng; Zhou, Xiuzhong; Song, Haibin |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 5 |
| Pages of publication | 1158 - 1166 |
| a | 8.687 ± 0.009 Å |
| b | 11.673 ± 0.012 Å |
| c | 27.86 ± 0.03 Å |
| α | 90° |
| β | 97.826 ± 0.016° |
| γ | 90° |
| Cell volume | 2799 ± 5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0771 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1707 |
| Weighted residual factors for all reflections included in the refinement | 0.1891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209914 (current) | 2018-08-18 | cif/4/07/46/ Updating bibliography in entries 4074631-4074640. |
4074635.cif |
| 178635 | 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 4/07/46. |
4074635.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4074635.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074635.cif |
| 48621 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074631, 4074632, 4074633, 4074634, 4074635, 4074636, 4074637, 4074638, 4074639, 4074640 via cif-deposit CGI script. |
4074635.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.