Information card for entry 2206469

Structure parameters

• Chemical name: 1,2-Bis[5-oxo-3-(n-propyl)-4,5-dihydro-3H-1,2,4-triazol-4-yl]ethane dihydrate
• Formula: C12 H24 N6 O4
• Calculated formula: C12 H24 N6 O4
• SMILES: C1(=O)N(C(=NN1)CCC)CCN1C(=O)NN=C1CCC.O.O
• Title of publication: 1,2-Bis[5-oxo-3-(<i>n</i>-propyl)-4,5-dihydro-3<i>H</i>-1,2,4-triazol-4-yl]ethane dihydrate
• Authors of publication: Gonca Özdemir; Şamil I şık; Kemal Sancak; Selami Şaşmaz; Nazmi Turan Okumuşoğlu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2699 - o2700
• a: 13.0125 ± 0.0012 Å
• b: 8.5957 ± 0.0006 Å
• c: 15.4586 ± 0.0012 Å
• α: 90°
• β: 112.655 ± 0.006°
• γ: 90°
• Cell volume: 1595.7 ± 0.2 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: 0.0588
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes