Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7039670
Preview
| Coordinates | 7039670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H47 Cl2 F6 N2 O6 P S2 |
|---|---|
| Calculated formula | C42 H47 Cl2 F6 N2 O6 P S2 |
| SMILES | Clc1n(c2c(cccc2C(C)C)C(C)C)c(Cl)[n+](c1[P+](c1ccccc1)(c1ccccc1)C)c1c(C(C)C)cccc1C(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Cationic 5-phosphonio-substituted N-heterocyclic carbenes. |
| Authors of publication | Schwedtmann, Kai; Schoemaker, Robin; Hennersdorf, Felix; Bauzá, Antonio; Frontera, Antonio; Weiss, Robert; Weigand, Jan J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 28 |
| Pages of publication | 11384 - 11396 |
| a | 14.924 ± 0.013 Å |
| b | 15.476 ± 0.013 Å |
| c | 20.278 ± 0.018 Å |
| α | 90° |
| β | 107.78 ± 0.02° |
| γ | 90° |
| Cell volume | 4460 ± 7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153.15 K |
| Number of distinct elements | 8 |
| 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 | 0.063 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7039670.cif |
| 185501 | 2016-08-07 | cif/ Updating files of 7039669, 7039670, 7039671, 7039672, 7039673, 7039674, 7039675, 7039676, 7039677, 7039678, 7039679, 7039680, 7039681, 7039682 Original log message: Adding full bibliography for 7039669--7039682.cif. |
7039670.cif |
| 183925 | 2016-06-25 | cif/ Adding structures of 7039669, 7039670, 7039671, 7039672, 7039673, 7039674, 7039675, 7039676, 7039677, 7039678, 7039679, 7039680, 7039681, 7039682 via cif-deposit CGI script. |
7039670.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.