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Information card for entry 2240279
Preview
| Coordinates | 2240279.cif |
|---|---|
| Structure factors | 2240279.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6,9-Dimethyl-7<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-one 0.40-hydrate |
|---|---|
| Formula | C7 H9.8 N5 O1.4 |
| Calculated formula | C7 H9.8 N5 O1.4 |
| Title of publication | Crystal structure of 6,9-dimethyl-7<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-one 0.40-hydrate |
| Authors of publication | Harmaoui, Abdellah; Bouhfid, Rachid; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o1 - o2 |
| a | 11.497 ± 0.0018 Å |
| b | 11.4527 ± 0.0018 Å |
| c | 14.867 ± 0.002 Å |
| α | 90° |
| β | 109.615 ± 0.004° |
| γ | 90° |
| Cell volume | 1844 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240279.cif 2240279.hkl |
| 181902 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240279.cif 2240279.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240279.cif 2240279.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2240279.cif 2240279.hkl |
| 128714 | 2014-12-14 | cif/ hkl/ Adding structures of 2240279 via cif-deposit CGI script. |
2240279.cif 2240279.hkl |
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Users of the data should acknowledge the original authors of the
structural data.