Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082631
Preview
| Coordinates | 4082631.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 O4 Ru2 Si |
|---|---|
| Calculated formula | C22 H18 O4 Ru2 Si |
| SMILES | [Ru]12345([c]6([cH]4[cH]3[cH]2[cH]16)[Si](C)(C)[c]12[c]35[Ru]451([cH]2[cH]4[cH]35)(c1ccccc1)(C#[O])C#[O])(C#[O])C#[O] |
| Title of publication | Intramolecular C‒H Bond Activation in Bridged Dicyclopentadienyl Dimethyl Dinuclear Complexes |
| Authors of publication | Zhu, Bolin; Hao, Xiaoting; Chen, Yunfei |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 1 |
| Pages of publication | 240 |
| a | 15.8063 ± 0.0013 Å |
| b | 8.55 ± 0.0007 Å |
| c | 15.4134 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2083 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0365 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178715 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/26. |
4082631.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4082631.cif |
| 104466 | 2014-03-11 | cif/ Adding structures of 4082624, 4082625, 4082626, 4082627, 4082628, 4082629, 4082630, 4082631 via cif-deposit CGI script. |
4082631.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.