Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7040264
Preview
| Coordinates | 7040264.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H33 B N6 |
|---|---|
| Calculated formula | C35 H33 B N6 |
| SMILES | n1(nccc1)Cn1c[n+](Cn2nccc2)cc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Ruthenium(ii) complexes of hemilabile pincer ligands: synthesis and catalysing the transfer hydrogenation of ketones. |
| Authors of publication | Nair, Ashwin G.; McBurney, Roy T.; Walker, D. Barney; Page, Michael J.; Gatus, Mark R. D.; Bhadbhade, Mohan; Messerle, Barbara A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 36 |
| Pages of publication | 14335 - 14342 |
| a | 8.5977 ± 0.0003 Å |
| b | 17.9211 ± 0.0006 Å |
| c | 19.1642 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2952.82 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.02 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7040264.cif |
| 187114 | 2016-10-08 | cif/ Updating files of 7040259, 7040260, 7040261, 7040262, 7040263, 7040264 Original log message: Adding full bibliography for 7040259--7040264.cif. |
7040264.cif |
| 185738 | 2016-08-11 | cif/ Adding structures of 7040259, 7040260, 7040261, 7040262, 7040263, 7040264 via cif-deposit CGI script. |
7040264.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.