Information card for entry 8105920

Structure parameters

• Formula: C30 H33 F6 N3 S
• Calculated formula: C30 H33 F6 N3 S
• Title of publication: Crystal structure of 3,5-bis(trifluoromethyl)benzyl (Z)-N′-(adamantan-1-yl)-4-phenylpiperazine-1-carbothioimidate, C30H33F6N3S
• Authors of publication: Al-Wahaibi, Lamya H.; Al-Shaalan, Nora H.; Ghabbour, Hazem A.; Tiekink, Edward R.T.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 1009 - 1012
• a: 9.3012 ± 0.0005 Å
• b: 10.2734 ± 0.0005 Å
• c: 15.185 ± 0.0008 Å
• α: 81.982 ± 0.002°
• β: 78.696 ± 0.002°
• γ: 83.882 ± 0.002°
• Cell volume: 1404.25 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2212
• Weighted residual factors for all reflections included in the refinement: 0.2499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No