Information card for entry 2206724

Structure parameters

• Chemical name: 3,3,4,4,5,5-Hexafluoro-1,2-bis(2-ethyl-5-formyl-3-thienyl)cyclopent-1-ene
• Formula: C19 H14 F6 O2 S2
• Calculated formula: C19 H14 F6 O2 S2
• SMILES: s1c(c(C2=C(C(F)(F)C(F)(F)C2(F)F)c2c(sc(c2)C=O)CC)cc1C=O)CC
• Title of publication: 1,2-Bis(2-ethyl-5-formyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene
• Authors of publication: Pu, Shou-Zhi; Yang, Tian-She; Yan, Liu-Shui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2961 - o2963
• a: 11.2889 ± 0.0011 Å
• b: 13.4306 ± 0.0013 Å
• c: 13.4236 ± 0.0012 Å
• α: 90°
• β: 96.816 ± 0.007°
• γ: 90°
• Cell volume: 2020.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes