Information card for entry 2014849

Structure parameters

• Chemical name: 4-hydroxy-3-n-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• Formula: C5 H9 N3 O2
• Calculated formula: C5 H9 N3 O2
• SMILES: CCCC1=NNC(=O)N1O
• 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: 27.01 ± 0.003 Å
• b: 4.2067 ± 0.0003 Å
• c: 12.1089 ± 0.0014 Å
• α: 90°
• β: 91.715 ± 0.009°
• γ: 90°
• Cell volume: 1375.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes