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Information card for entry 2237756
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| Coordinates | 2237756.cif |
|---|---|
| Structure factors | 2237756.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-[2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium naphthalene-2-sulfonate |
|---|---|
| Formula | C26 H25 N O4 S |
| Calculated formula | C26 H25 N O4 S |
| SMILES | S(=O)(=O)([O-])c1ccc2ccccc2c1.O(CC)c1ccc(/C=C/c2cc[n+](C)cc2)cc1 |
| Title of publication | (<i>E</i>)-4-[2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium naphthalene-2-sulfonate |
| Authors of publication | Balachandar, R. K.; Kalainathan, S.; Aravindan, P. G.; Eappen, Shibu M.; Podder, Jiban |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o722 |
| a | 10.896 ± 0.001 Å |
| b | 17.2838 ± 0.0016 Å |
| c | 11.8888 ± 0.001 Å |
| α | 90° |
| β | 92.752 ± 0.004° |
| γ | 90° |
| Cell volume | 2236.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1411 |
| Weighted residual factors for all reflections included in the refinement | 0.1588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (current) | 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 2/23/77. |
2237756.cif 2237756.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. |
2237756.cif 2237756.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237756.cif 2237756.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237756.cif 2237756.hkl |
| 86420 | 2013-07-11 | cif/ Adding structures of 2237756 via cif-deposit CGI script. |
2237756.cif |
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Users of the data should acknowledge the original authors of the
structural data.