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Information card for entry 2237796
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| Coordinates | 2237796.cif |
|---|---|
| Structure factors | 2237796.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(4-Methoxyphenyl)-1,3-selenazolo[2,3-<i>b</i>][1,3]benzothiazol-4-ium hydrogen sulfate |
|---|---|
| Formula | C16 H13 N O5 S2 Se |
| Calculated formula | C16 H13 N O5 S2 Se |
| SMILES | [se]1cc([n+]2c3ccccc3sc12)c1ccc(cc1)OC.S(=O)(=O)([O-])O |
| Title of publication | 3-(4-Methoxyphenyl)-1,3-selenazolo[2,3-<i>b</i>][1,3]benzothiazol-4-ium hydrogen sulfate |
| Authors of publication | Mammadova, Gunay Z.; Matsulevich, Zhanna V.; Borisova, Galina N.; Borisov, Alexander V.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o703 - o704 |
| a | 4.6408 ± 0.0008 Å |
| b | 18.263 ± 0.003 Å |
| c | 9.4482 ± 0.0016 Å |
| α | 90° |
| β | 94.294 ± 0.003° |
| γ | 90° |
| Cell volume | 798.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0516 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2237796.cif 2237796.hkl |
| 181299 | 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. |
2237796.cif 2237796.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. |
2237796.cif 2237796.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. |
2237796.cif 2237796.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237796.cif 2237796.hkl |
| 86460 | 2013-07-11 | cif/ Adding structures of 2237796 via cif-deposit CGI script. |
2237796.cif |
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Users of the data should acknowledge the original authors of the
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