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Information card for entry 2231527
Preview
| Coordinates | 2231527.cif |
|---|---|
| Structure factors | 2231527.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylpyridinium 4-chlorobenzenesulfonate monohydrate |
|---|---|
| Formula | C24 H29 Cl N2 O4 S |
| Calculated formula | C24 H29 Cl N2 O4 S |
| Title of publication | (<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylpyridinium 4-chlorobenzenesulfonate monohydrate |
| Authors of publication | Fun, Hoong-Kun; Kaewmanee, Narissara; Chanawanno, Kullapa; Karalai, Chatchanok; Chantrapromma, Suchada |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2488 - o2489 |
| a | 7.2511 ± 0.0003 Å |
| b | 10.2272 ± 0.0004 Å |
| c | 16.7169 ± 0.0007 Å |
| α | 88.441 ± 0.003° |
| β | 80.057 ± 0.002° |
| γ | 77.062 ± 0.002° |
| Cell volume | 1189.99 ± 0.08 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2231527.cif 2231527.hkl |
| 181237 | 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 2/23/15. |
2231527.cif 2231527.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. |
2231527.cif 2231527.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231527.cif 2231527.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231527.cif 2231527.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. | 2231527.cif 2231527.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231527.cif 2231527.hkl |
| 27656 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231527 via cif-deposit CGI script. |
2231527.cif |
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Users of the data should acknowledge the original authors of the
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