Information card for entry 2211071

Structure parameters

• Chemical name: 5-(3-Hydroxypropyl)-4-(3-phenylallylideneamino)-2,4- dihydro-1,2,4-triazole-3-thione
• Formula: C14 H16 N4 O S
• Calculated formula: C14 H16 N4 O S
• SMILES: S=C1NN=C(N1/N=C/C=C/c1ccccc1)CCCO
• Title of publication: 5-(3-Hydroxypropyl)-4-(3-phenylallylideneamino)-2,4-dihydro-1,2,4-triazole-3-thione
• Authors of publication: Kai-Huang Zou; Li-Xue Zhang; Jian-Yu Jin; Hong-Ping Xiao; Jing Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4999 - o5000
• a: 5.1234 ± 0.0004 Å
• b: 10.5317 ± 0.0009 Å
• c: 26.674 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1439.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes