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Information card for entry 2233706
Preview
| Coordinates | 2233706.cif |
|---|---|
| Structure factors | 2233706.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 2-amino-3,5-dimethylbenzenesulfonate monohydrate |
|---|---|
| Formula | C24 H31 N3 O4 S |
| Calculated formula | C24 H31 N3 O4 S |
| SMILES | S(=O)(=O)([O-])c1c(N)c(C)cc(c1)C.O.N(C)(C)c1ccc(cc1)/C=C/c1cc[n+](cc1)C |
| Title of publication | 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 2-amino-3,5-dimethylbenzenesulfonate monohydrate |
| Authors of publication | Li, Liang; Tao, Xutang; Yang, Huai; Yang, Zhou |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o426 - o427 |
| a | 8.743 ± 0.0017 Å |
| b | 9.5463 ± 0.0019 Å |
| c | 14.109 ± 0.003 Å |
| α | 95 ± 0.03° |
| β | 101.89 ± 0.03° |
| γ | 96.29 ± 0.03° |
| Cell volume | 1138.1 ± 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 | 0.0515 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| 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. |
2233706.cif 2233706.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. |
2233706.cif 2233706.hkl |
| 181259 | 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 2/23/37. |
2233706.cif 2233706.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2233706.cif 2233706.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233706.cif 2233706.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. | 2233706.cif 2233706.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233706.cif 2233706.hkl |
| 38520 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233706 via cif-deposit CGI script. |
2233706.cif |
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Users of the data should acknowledge the original authors of the
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