Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071918
Preview
| Coordinates | 4071918.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 N4 |
|---|---|
| Calculated formula | C22 H18 N4 |
| SMILES | n1([C@@H]2C3c4ccccc4C(c4c3cccc4)[C@H]2n2ccnc2)ccnc1 |
| Title of publication | New Constrained-Geometry C2-Symmetric Di-N-heterocyclic Carbene Ligands and Their Mono- and Dinuclear Rhodium(I) Complexes: Design, Synthesis, and Structural Analysis |
| Authors of publication | Lowry, Roxy J.; Veige, Melanie K.; Clément, Olivier; Abboud, Khalil A.; Ghiviriga, Ion; Veige, Adam S. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 20 |
| Pages of publication | 5184 - 5195 |
| a | 9.43 ± 0.0011 Å |
| b | 9.3303 ± 0.0011 Å |
| c | 9.6272 ± 0.0012 Å |
| α | 90° |
| β | 90.282 ± 0.002° |
| γ | 90° |
| Cell volume | 847.04 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210315 (current) | 2018-09-01 | cif/4/ Updating bibliography in entries 4071913-4071918, 4083505. Marking entry 4083505 as a duplicate of entry 4071913. |
4071918.cif |
| 178608 | 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 4/07/19. |
4071918.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071918.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071918.cif |
| 44118 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071918 via cif-deposit CGI script. |
4071918.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.