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Information card for entry 2229704
Preview
| Coordinates | 2229704.cif |
|---|---|
| Structure factors | 2229704.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 2,4,6-trimethylbenzenesulfonate monohydrate |
|---|---|
| Formula | C25 H32 N2 O4 S |
| Calculated formula | C25 H32 N2 O4 S |
| SMILES | S(=O)(=O)([O-])c1c(cc(cc1C)C)C.[n+]1(ccc(cc1)/C=C/c1ccc(N(C)C)cc1)C.O |
| Title of publication | 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 2,4,6-trimethylbenzenesulfonate monohydrate |
| Authors of publication | Li, Yin; Zhang, Jian-Xiu; Fu, Pei-Zhen; Wu, Yi-Cheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o823 |
| a | 8.1993 ± 0.0017 Å |
| b | 9.669 ± 0.002 Å |
| c | 15.247 ± 0.003 Å |
| α | 87.806 ± 0.007° |
| β | 75.805 ± 0.006° |
| γ | 83.239 ± 0.005° |
| Cell volume | 1163.7 ± 0.4 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0531 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229704.cif 2229704.hkl |
| 181218 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/97. |
2229704.cif 2229704.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229704.cif 2229704.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229704.cif 2229704.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. | 2229704.cif 2229704.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229704.cif 2229704.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229704.cif 2229704.hkl |
| 19171 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229704 via cif-deposit CGI script. |
2229704.cif |
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Users of the data should acknowledge the original authors of the
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