Information card for entry 2235381

Structure parameters

• Chemical name: (3<i>Z</i>)-1,1,1-Trifluoro-4-phenyl-4-[(2-{[(1<i>Z</i>)-4,4,4-trifluoro-3-oxo- 1-phenylbut-1-en-1-yl]amino}ethyl)amino]but-3-en-2-one
• Formula: C22 H18 F6 N2 O2
• Calculated formula: C22 H18 F6 N2 O2
• SMILES: O=C(C(F)(F)F)/C=C(c1ccccc1)\NCCN/C(=C\C(=O)C(F)(F)F)c1ccccc1
• Title of publication: (3<i>Z</i>)-1,1,1-Trifluoro-4-phenyl-4-[(2-{[(1<i>Z</i>)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-yl]amino}ethyl)amino]but-3-en-2-one
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Alamry, Khalid A.; 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: o2289 - o2290
• a: 13.0411 ± 0.0009 Å
• b: 15.897 ± 0.001 Å
• c: 10.9417 ± 0.0009 Å
• α: 90°
• β: 112.306 ± 0.009°
• γ: 90°
• Cell volume: 2098.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes