Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4068947
Preview
| Coordinates | 4068947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H35 F12 Hg N5 P2 |
|---|---|
| Calculated formula | C30 H35 F12 Hg N5 P2 |
| SMILES | [Hg]1=C2N3Cc4c(C)c(c(C)cc4C)CN4C=1N(Cc1c(C)c(CN2C=C3)c(C)cc1C)C=C4.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC |
| Title of publication | Mercury Complexes of N-Heterocyclic Carbenes Derived from Imidazolium-Linked Cyclophanes: Synthesis, Structure, and Reactivity |
| Authors of publication | Baker, Murray V.; Brown, David H.; Haque, Rosenani A.; Simpson, Peter V.; Skelton, Brian W.; White, Allan H.; Williams, Charlotte C. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 13 |
| Pages of publication | 3793 |
| a | 11.7352 ± 0.0013 Å |
| b | 14.5609 ± 0.0015 Å |
| c | 20.476 ± 0.002 Å |
| α | 90° |
| β | 101.521 ± 0.003° |
| γ | 90° |
| Cell volume | 3428.3 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0815 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1427 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4068947.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068947.cif |
| 40054 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068943, 4068944, 4068945, 4068946, 4068947, 4068948 via cif-deposit CGI script. |
4068947.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.