Information card for entry 2230590

Structure parameters

• Chemical name: 1,4-Dimethoxy-2,5-bis{2-[4-(trifluoromethyl)phenyl]ethynyl}benzene
• Formula: C26 H16 F6 O2
• Calculated formula: C26 H16 F6 O2
• SMILES: COc1cc(C#Cc2ccc(cc2)C(F)(F)F)c(cc1C#Cc1ccc(cc1)C(F)(F)F)OC
• Title of publication: 1,4-Dimethoxy-2,5-bis{2-[4-(trifluoromethyl)phenyl]ethynyl}benzene
• Authors of publication: Zhao, Baohai; Lin, Jimao; Zhao, Cuihua; Wang, Ziying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1601
• a: 11.1473 ± 0.0004 Å
• b: 13.0795 ± 0.0006 Å
• c: 7.5875 ± 0.0004 Å
• α: 90°
• β: 97.467 ± 0.003°
• γ: 90°
• Cell volume: 1096.88 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0646
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes