Information card for entry 2224789

Structure parameters

• Chemical name: (<i>E</i>)-1-[(Diphenylamino)methyl]-4-(4-fluorobenzylideneamino)-3- [1-(4-isobutylphenyl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C34 H34 F N5 S
• Calculated formula: C34 H34 F N5 S
• SMILES: S=C1N(/N=C/c2ccc(F)cc2)C(=NN1CN(c1ccccc1)c1ccccc1)C(c1ccc(cc1)CC(C)C)C
• Title of publication: (<i>E</i>)-1-[(Diphenylamino)methyl]-4-(4-fluorobenzylideneamino)-3-[1-(4-isobutylphenyl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• 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: 1
• Pages of publication: o83 - o84
• a: 10.8175 ± 0.0002 Å
• b: 9.9579 ± 0.0001 Å
• c: 27.8344 ± 0.0004 Å
• α: 90°
• β: 105.199 ± 0.001°
• γ: 90°
• Cell volume: 2893.43 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.059
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes