Information card for entry 2202436

Structure parameters

• Formula: C16 H28 N6 O2
• Calculated formula: C16 H28 N6 O2
• SMILES: C(C1N(C(=O)NN=1)CCCCCCCCN1C(CC)=NNC1=O)C
• Title of publication: Octane-1,8-diylbis[3-ethyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one]
• Authors of publication: Çoruh, Ufuk; Ustabaş, Reşat; Sancak, Kemal; Şaşmaz, Selami; Ag̃ar, Erbil; Youngme Kim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1277 - o1279
• a: 6.7852 ± 0.001 Å
• b: 7.829 ± 0.002 Å
• c: 17.55 ± 0.003 Å
• α: 90°
• β: 95.894 ± 0.01°
• γ: 90°
• Cell volume: 927.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes