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Information card for entry 7226898
Preview
| Coordinates | 7226898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 F6 N2 O8 S2 |
|---|---|
| Calculated formula | C22 H18 F6 N2 O8 S2 |
| SMILES | S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.O1COc2c1cc1c(c2)CC[n+]2c1cc1c(c2)c(OC)c(OC)cc1 |
| Title of publication | A comparative study of nine berberine salts in the solid state: optimization of the photoluminescence and self-association properties through the choice of the anion. |
| Authors of publication | Soulié, Marine; Carayon, Chantal; Saffon, Nathalie; Blanc, Sylvie; Fery-Forgues, Suzanne |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 43 |
| Pages of publication | 29999 - 30008 |
| a | 7.9779 ± 0.0004 Å |
| b | 14.2778 ± 0.0007 Å |
| c | 21.8106 ± 0.0011 Å |
| α | 86.203 ± 0.002° |
| β | 80.015 ± 0.002° |
| γ | 89.901 ± 0.002° |
| Cell volume | 2441.3 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226898.cif |
| 188314 | 2016-11-08 | cif/ Updating files of 7226893, 7226894, 7226895, 7226896, 7226897, 7226898 Original log message: Adding full bibliography for 7226893--7226898.cif. |
7226898.cif |
| 187547 | 2016-10-25 | cif/ Adding structures of 7226893, 7226894, 7226895, 7226896, 7226897, 7226898 via cif-deposit CGI script. |
7226898.cif |
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Users of the data should acknowledge the original authors of the
structural data.