Information card for entry 2237876

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-methyl-1-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
• Formula: C25 H32 F3 N5 S
• Calculated formula: C25 H32 F3 N5 S
• SMILES: S=C1N(C)C(=NN1CN1CCN(CC1)c1cccc(c1)C(F)(F)F)C12CC3CC(C1)CC(C2)C3
• Title of publication: 3-(Adamantan-1-yl)-4-methyl-1-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
• Authors of publication: El-Emam, Ali A.; Al-Tamimi, Abdul-Malek S.; Alrashood, Khalid 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: o695 - o696
• a: 28.81 ± 0.0015 Å
• b: 6.6052 ± 0.0004 Å
• c: 25.7717 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4904.2 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes