Information card for entry 2225922

Structure parameters

• Chemical name: (<i>E</i>)-4-[(4-Fluorobenzylidene)amino]-3-[1-(4-isobutylphenyl)ethyl]-1- (morpholinomethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione methanol hemisolvate
• Formula: C26.5 H34 F N5 O1.5 S
• Calculated formula: C26.5 H34 F N5 O1.5 S
• Title of publication: (<i>E</i>)-4-[(4-Fluorobenzylidene)amino]-3-[1-(4-isobutylphenyl)ethyl]-1-(morpholinomethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione methanol hemisolvate
• Authors of publication: Goh, Jia Hao; Fun, Hoong-Kun; Vinayaka, A. C.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1233 - o1234
• a: 40.186 ± 0.003 Å
• b: 4.784 ± 0.0003 Å
• c: 30.073 ± 0.002 Å
• α: 90°
• β: 116.112 ± 0.002°
• γ: 90°
• Cell volume: 5191.4 ± 0.6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0705
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes