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Information card for entry 2241529
Preview
| Coordinates | 2241529.cif |
|---|---|
| Structure factors | 2241529.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[Bis(2-methoxyphenyl)phosphaniumyl]-4-methylbenzenesulfonate monohydrate dichloromethane monosolvate |
|---|---|
| Formula | C22 H25 Cl2 O6 P S |
| Calculated formula | C22 H25 Cl2 O6 P S |
| SMILES | [PH+](c1cc(ccc1S(=O)(=O)[O-])C)(c1ccccc1OC)c1ccccc1OC.C(Cl)Cl.O |
| Title of publication | Crystal structure of zwitterionic 2-[bis(2-methoxyphenyl)phosphaniumyl]-4-methylbenzenesulfonate monohydrate dichloromethane monosolvate |
| Authors of publication | Zhang, Hongyang; Feng, Ge; Filatov, Alexander S.; Jordan, Richard F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 229 - 232 |
| a | 9.6437 ± 0.0006 Å |
| b | 15.9441 ± 0.0011 Å |
| c | 15.9641 ± 0.0011 Å |
| α | 90° |
| β | 105.051 ± 0.002° |
| γ | 90° |
| Cell volume | 2370.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241529.cif 2241529.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241529.cif 2241529.hkl |
| 175189 | 2016-01-28 | cif/ hkl/ Adding structures of 2241529 via cif-deposit CGI script. |
2241529.cif 2241529.hkl |
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Users of the data should acknowledge the original authors of the
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