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Information card for entry 2229821
Preview
| Coordinates | 2229821.cif |
|---|---|
| Structure factors | 2229821.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium 4-methoxybenzenesulfonate monohydrate |
|---|---|
| Formula | C24 H29 N O8 S |
| Calculated formula | C24 H29 N O8 S |
| SMILES | O(c1cc(/C=C/c2[n+](cccc2)C)c(OC)cc1OC)C.S(=O)(=O)([O-])c1ccc(OC)cc1.O |
| Title of publication | 1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium 4-methoxybenzenesulfonate monohydrate |
| Authors of publication | Fun, Hoong-Kun; Mueangkeaw, Charoensak; Ruanwas, Pumsak; Chantrapromma, Suchada |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o867 - o868 |
| a | 6.8463 ± 0.0004 Å |
| b | 10.8855 ± 0.0005 Å |
| c | 15.8137 ± 0.0008 Å |
| α | 83.95 ± 0.002° |
| β | 81.355 ± 0.002° |
| γ | 81.14 ± 0.002° |
| Cell volume | 1147.14 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1242 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
2229821.cif 2229821.hkl |
| 181219 | 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 2/22/98. |
2229821.cif 2229821.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. |
2229821.cif 2229821.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2229821.cif 2229821.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229821.cif 2229821.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. | 2229821.cif 2229821.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229821.cif 2229821.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229821.cif 2229821.hkl |
| 19296 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229821 via cif-deposit CGI script. |
2229821.cif |
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Users of the data should acknowledge the original authors of the
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