Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4066436
Preview
| Coordinates | 4066436.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H62 N2 Ru |
|---|---|
| Calculated formula | C53 H62 N2 Ru |
| SMILES | [Ru]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([cH]5[cH]6[cH]7[c]81/C(=N/c1c(cccc1C(C)C)C(C)C)c1ccccc1)/C(=N/c1c(cccc1C(C)C)C(C)C)c1ccccc1 |
| Title of publication | Doubly N-Functionalized Pentafulvenes and Redox-Responsive [N,N]- and [N,C,N]-Pincer Bis(imidoyl)pentamethylruthenocene Metalloligands |
| Authors of publication | Enk, Barbara; Eisenstecken, Daniela; Kopacka, Holger; Wurst, Klaus; Müller, Thomas; Pevny, Florian; Winter, Rainer F.; Bildstein, Benno |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 14 |
| Pages of publication | 3169 |
| a | 11.445 ± 0.0003 Å |
| b | 12.1246 ± 0.0003 Å |
| c | 17.3136 ± 0.0004 Å |
| α | 91.118 ± 0.001° |
| β | 97.572 ± 0.001° |
| γ | 107.198 ± 0.001° |
| Cell volume | 2270.76 ± 0.1 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0809 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178556 (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 4/06/64. |
4066436.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066436.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066436.cif |
| 33890 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066429, 4066430, 4066431, 4066432, 4066433, 4066434, 4066435, 4066436, 4066437, 4066438, 4066439 via cif-deposit CGI script. |
4066436.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.