Information card for entry 2227893

Structure parameters

• Chemical name: 3,3'-Dimethyl-4,4'-(hexane-1,6-diyl)bis[1<i>H</i>-1,2,4-triazol- 5(4<i>H</i>)-one]
• Formula: C12 H20 N6 O2
• Calculated formula: C12 H20 N6 O2
• SMILES: C1(=O)N(CCCCCCN2C(=O)NN=C2C)C(C)=NN1
• Title of publication: 3,3'-Dimethyl-4,4'-(hexane-1,6-diyl)bis[1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one]
• Authors of publication: Ustabaş, Reşat; Çoruh, Ufuk; Ünlüer, Dilek; Hökelek, Tuncer; Ermiş, Emel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2615
• a: 6.3641 ± 0.0002 Å
• b: 7.3034 ± 0.0002 Å
• c: 7.7774 ± 0.0002 Å
• α: 93.299 ± 0.002°
• β: 109.578 ± 0.002°
• γ: 94.707 ± 0.002°
• Cell volume: 338.047 ± 0.017 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes