Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4069649
Preview
| Coordinates | 4069649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H24 O7 Ru3 |
|---|---|
| Calculated formula | C27 H24 O7 Ru3 |
| SMILES | [Ru]12345([Ru]67([Ru]89%10%11(C#[O])(C#[O])[c]%12%13[C]6([c]65[c]1([c]2([c]3([c]46C)C)C)C([c]%11%13[c]%10([c]9([c]8%12C)C)C)C)=[CH2]7)(C#[O])(C#[O])C#[O])(C#[O])C#[O] |
| Title of publication | Reactions of Dihydrooctamethyl-s-indacene and 1,2,3,4,7-Pentamethylindene with Ru3(CO)12: Intramolecular sp3C−H Activation |
| Authors of publication | Xu, Kun; Li, Bin; Xu, Shansheng; Song, Haibin; Wang, Baiquan |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 15 |
| Pages of publication | 4438 |
| a | 8.1807 ± 0.0016 Å |
| b | 8.9651 ± 0.0018 Å |
| c | 19.394 ± 0.004 Å |
| α | 94.27 ± 0.03° |
| β | 98.25 ± 0.03° |
| γ | 110.69 ± 0.03° |
| Cell volume | 1304.8 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0351 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178585 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/96. |
4069649.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069649.cif |
| 40377 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069649, 4069650, 4069651, 4069652, 4069653, 4069654 via cif-deposit CGI script. |
4069649.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.