Information card for entry 2232114

Structure parameters

• Chemical name: 1,1,1-Trifluoro-4-(thiophen-2-yl)-4-[(2-{[4,4,4-trifluoro-3-oxo-1-(thiophen-2- yl)but-1-en-1-yl]amino}ethyl)amino]but-3-en-2-one
• Formula: C18 H14 F6 N2 O2 S2
• Calculated formula: C18 H14 F6 N2 O2 S2
• SMILES: O=C(C(F)(F)F)/C=C(c1cccs1)/NCCN/C(=C\C(=O)C(F)(F)F)c1cccs1
• Title of publication: 1,1,1-Trifluoro-4-(thiophen-2-yl)-4-[(2-{[4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-yl]amino}ethyl)amino]but-3-en-2-one
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2659 - o2660
• a: 20.452 ± 0.0004 Å
• b: 12.5201 ± 0.0002 Å
• c: 15.8328 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4054.16 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes