Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4072298
Preview
| Coordinates | 4072298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H38 N P Ru |
|---|---|
| Calculated formula | C27 H38 N P Ru |
| SMILES | [Ru]123456([P](C71C(=Cc1ccccc71)N(C=6)C)(C(C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
| Title of publication | Indenyl Hemilability: Unveiling a Masked (η5-C5Me5)Ru(κ2-P,Carbene) Zwitterion Via Facile and Reversible Ru−C(sp3) Bond Cleavage |
| Authors of publication | Rankin, Matthew A.; Schatte, Gabriele; McDonald, Robert; Stradiotto, Mark |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 23 |
| Pages of publication | 6286 |
| a | 8.3256 ± 0.0005 Å |
| b | 15.1105 ± 0.001 Å |
| c | 21.0117 ± 0.0014 Å |
| α | 84.0995 ± 0.0009° |
| β | 79.32 ± 0.0009° |
| γ | 78.8049 ± 0.0009° |
| Cell volume | 2542 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0282 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178611 (current) | 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 4/07/22. |
4072298.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072298.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072298.cif |
| 44341 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072298, 4072299, 4072300, 4072301, 4072302, 4072303, 4072304 via cif-deposit CGI script. |
4072298.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.