Information card for entry 2240279

Structure parameters

• 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 ų
• 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