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Information card for entry 7039674
Preview
| Coordinates | 7039674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H48 Cl2 F5 N2 O3 P S |
|---|---|
| Calculated formula | C46 H48 Cl2 F5 N2 O3 P S |
| SMILES | Clc1n(c(P(c2ccccc2)c2ccccc2)[n+](c2c(C(C)C)cccc2C(C)C)c1Cl)c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.Fc1ccccc1F |
| 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 | 12.4108 ± 0.0002 Å |
| b | 12.7149 ± 0.0003 Å |
| c | 14.6973 ± 0.0003 Å |
| α | 106.969 ± 0.0017° |
| β | 91.5755 ± 0.0014° |
| γ | 100.697 ± 0.0016° |
| Cell volume | 2171.49 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
7039674.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. |
7039674.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. |
7039674.cif |
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Users of the data should acknowledge the original authors of the
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