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Information card for entry 2238785
Preview
| Coordinates | 2238785.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Methyl-4-[(<i>E</i>)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridinium 4-bromobenzenesulfonate monohydrate |
|---|---|
| Formula | C21 H22 Br N O6 S |
| Calculated formula | C21 H22 Br N O6 S |
| SMILES | Brc1ccc(S(=O)(=O)[O-])cc1.Oc1cc(ccc1OC)/C=C/c1cc[n+](cc1)C.O |
| Title of publication | 1-Methyl-4-[(<i>E</i>)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridinium 4-bromobenzenesulfonate monohydrate |
| Authors of publication | Chantrapromma, Suchada; Ruanwas, Pumsak; Jindawong, Boonwasana; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1623 - o1624 |
| a | 9.7426 ± 0.0007 Å |
| b | 9.8821 ± 0.0007 Å |
| c | 11.8356 ± 0.0008 Å |
| α | 80.107 ± 0.001° |
| β | 73.14 ± 0.001° |
| γ | 83.297 ± 0.001° |
| Cell volume | 1071.6 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1223 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238785.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238785.cif |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2238785.cif |
| 91201 | 2013-12-09 | cif/ Adding structures of 2238785 via cif-deposit CGI script. |
2238785.cif |
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Users of the data should acknowledge the original authors of the
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