Information card for entry 2209390

Structure parameters

• Chemical name: 5,5'-Dimethyl-4,4'-(3,3,4,4,5,5-hexafluorocyclopentene-1,2-diyl)bis(thiophene- 2-carboxylic acid) acetone 0.25-solvate
• Formula: C17.75 H11.5 F6 O4.25 S2
• Calculated formula: C17.75 H11.5 F6 O4.25 S2
• SMILES: OC(=O)c1cc(c(s1)C)C1=C(c2cc(sc2C)C(=O)O)C(C(C1(F)F)(F)F)(F)F.CC(=O)C
• Title of publication: 5,5'-Dimethyl-4,4'-(3,3,4,4,5,5-hexafluorocyclopentene-1,2-diyl)bis(thiophene-2-carboxylic acid) acetone 0.25-solvate
• Authors of publication: Xue-Dong Liu; Qing-Xiao Tong; Ruji Wang; Fushi Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3038 - o3039
• a: 8.8885 ± 0.0011 Å
• b: 15.1907 ± 0.0017 Å
• c: 16.734 ± 0.002 Å
• α: 68.855 ± 0.008°
• β: 84.902 ± 0.009°
• γ: 75.965 ± 0.01°
• Cell volume: 2044.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1016
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes