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Information card for entry 2229206
Preview
| Coordinates | 2229206.cif |
|---|---|
| Structure factors | 2229206.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium 4-chlorobenzenesulfonate monohydrate |
|---|---|
| Formula | C22 H24 Cl N O5 S |
| Calculated formula | C22 H24 Cl N O5 S |
| SMILES | Clc1ccc(S(=O)(=O)[O-])cc1.O(c1ccc(/C=C/c2[n+](cccc2)C)cc1)CC.O |
| Title of publication | 2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium 4-chlorobenzenesulfonate monohydrate |
| Authors of publication | Chantrapromma, Suchada; Chanawanno, Kullapa; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o515 - o516 |
| a | 9.7568 ± 0.0005 Å |
| b | 6.5284 ± 0.0003 Å |
| c | 34.6568 ± 0.0015 Å |
| α | 90° |
| β | 104.784 ± 0.001° |
| γ | 90° |
| Cell volume | 2134.43 ± 0.17 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229206.cif 2229206.hkl |
| 201978 | 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. |
2229206.cif 2229206.hkl |
| 181213 | 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 2/22/92. |
2229206.cif 2229206.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. |
2229206.cif 2229206.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2229206.cif 2229206.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229206.cif 2229206.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. | 2229206.cif 2229206.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229206.cif 2229206.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229206.cif 2229206.hkl |
| 12292 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229206 via cif-deposit CGI script. |
2229206.cif |
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Users of the data should acknowledge the original authors of the
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