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Information card for entry 2239418
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| Coordinates | 2239418.cif |
|---|---|
| Structure factors | 2239418.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(4-Hexyloxyphenyl)-1,2,4-triazolo[3,4-<i>b</i>]benzothiazole |
|---|---|
| Formula | C20 H21 N3 O S |
| Calculated formula | C20 H21 N3 O S |
| SMILES | CCCCCCOc1ccc(cc1)c1nnc2n1c1ccccc1s2 |
| Title of publication | 3-(4-Hexyloxyphenyl)-1,2,4-triazolo[3,4-<i>b</i>]benzothiazole |
| Authors of publication | Schollmeyer, Dieter; Detert, Heiner |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o247 |
| a | 10.7369 ± 0.0004 Å |
| b | 9.177 ± 0.0003 Å |
| c | 35.6567 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3513.3 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
2239418.cif 2239418.hkl |
| 181894 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239418.cif 2239418.hkl |
| 181313 | 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 2/23/94. |
2239418.cif 2239418.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. |
2239418.cif 2239418.hkl |
| 110701 | 2014-04-19 | cif/ hkl/ Adding structures of 2239418 via cif-deposit CGI script. |
2239418.cif 2239418.hkl |
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Users of the data should acknowledge the original authors of the
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