Information card for entry 2235458

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-[(<i>E</i>)-(2,6-difluorobenzylidene)amino]-1-[(4- phenylpiperazin-1-yl)methyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C30 H34 F2 N6 S
• Calculated formula: C30 H34 F2 N6 S
• SMILES: S=C1N(/N=C/c2c(F)cccc2F)C(=NN1CN1CCN(CC1)c1ccccc1)C12CC3CC(CC(C1)C3)C2
• Title of publication: 3-(Adamantan-1-yl)-4-[(<i>E</i>)-(2,6-difluorobenzylidene)amino]-1-[(4-phenylpiperazin-1-yl)methyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: El-Emam, Ali A.; Al-Abdullah, Ebtehal S.; El-Brollosy, Nasser R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2031
• a: 17.2712 ± 0.0003 Å
• b: 7.7141 ± 0.0001 Å
• c: 21.3157 ± 0.0004 Å
• α: 90°
• β: 95.245 ± 0.002°
• γ: 90°
• Cell volume: 2828.04 ± 0.08 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes