Information card for entry 2235073

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-1<i>H</i>- 1,2,4-triazole-5(4<i>H</i>)-thione dichloromethane hemisolvate
• Formula: C49 H68 Cl2 N10 S2
• Calculated formula: C49 H68 Cl2 N10 S2
• Title of publication: 3-(Adamantan-1-yl)-4-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dichloromethane hemisolvate
• Authors of publication: El-Emam, Ali A.; Al-Omar, Mohamed A.; Al-Tamimi, Abdul-Malek S.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1772 - o1773
• a: 66.849 ± 0.0016 Å
• b: 22.1076 ± 0.0004 Å
• c: 6.5109 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9622.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes