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Information card for entry 2233428
Preview
| Coordinates | 2233428.cif |
|---|---|
| Structure factors | 2233428.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 3,5-dicarboxybenzenesulfonate methanol monosolvate |
|---|---|
| Formula | C25 H28 N2 O8 S |
| Calculated formula | C25 H28 N2 O8 S |
| SMILES | S(=O)(=O)([O-])c1cc(C(=O)O)cc(C(=O)O)c1.OC.N(C)(C)c1ccc(cc1)/C=C/c1cc[n+](cc1)C |
| Title of publication | 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 3,5-dicarboxybenzenesulfonate methanol monosolvate |
| Authors of publication | Li, Liang; Cui, Huijuan; Yang, Zhou; Tao, Xutang; Yang, Huai |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o281 |
| a | 7.5277 ± 0.0012 Å |
| b | 10.5517 ± 0.0017 Å |
| c | 16.467 ± 0.003 Å |
| α | 106.75 ± 0.007° |
| β | 97.504 ± 0.008° |
| γ | 100.273 ± 0.008° |
| Cell volume | 1209.2 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2233428.cif 2233428.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233428.cif 2233428.hkl |
| 181256 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/34. |
2233428.cif 2233428.hkl |
| 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. |
2233428.cif 2233428.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233428.cif 2233428.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233428.cif 2233428.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233428.cif 2233428.hkl |
| 38219 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233428 via cif-deposit CGI script. |
2233428.cif |
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Users of the data should acknowledge the original authors of the
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