Information card for entry 2237857

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-[(<i>E</i>)-(2,6-difluorobenzylidene)amino]-1-[(4-ethylpiperazin-1-yl)methyl]-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
• Formula: C26 H34 F2 N6 S
• Calculated formula: C26 H34 F2 N6 S
• SMILES: S=C1N(N=C(N1/N=C/c1c(F)cccc1F)C12CC3CC(CC(C1)C3)C2)CN1CCN(CC1)CC
• Title of publication: 3-(Adamantan-1-yl)-4-[(<i>E</i>)-(2,6-difluorobenzylidene)amino]-1-[(4-ethylpiperazin-1-yl)methyl]-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
• Authors of publication: Al-Tamimi, Abdul-Malek S.; Al-Abdullah, Ebtehal S.; El-Emam, Ali A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o685 - o686
• a: 17.0824 ± 0.0011 Å
• b: 7.8212 ± 0.0006 Å
• c: 19.6691 ± 0.0014 Å
• α: 90°
• β: 92.249 ± 0.006°
• γ: 90°
• Cell volume: 2625.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0898
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes