Information card for entry 2014848

Structure parameters

• Chemical name: 1,4-Bis(3-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)butane
• Formula: C12 H20 N6 O2
• Calculated formula: C12 H20 N6 O2
• SMILES: CCC1=NNC(=O)N1CCCCN1C(CC)=NNC1=O
• Title of publication: 4,4'-Butane-1,4-diylbis[3-ethyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one] and 4-hydroxy-3-<i>n</i>-propyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Ocak Ískeleli, Nazan; Işık, Şamil; Sancak, Kemal; Şaşmaz, Selami; Ünver, Yasemin; Er, Mustafa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o363 - o365
• a: 8.326 ± 0.005 Å
• b: 13.588 ± 0.005 Å
• c: 12.401 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1403 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes