Information card for entry 2218574

Structure parameters

• Chemical name: 3,3,4,4,5,5-Hexafluoro-1,2-bis(5-formyl-2-methylsulfanyl-3-thienyl)cyclopent- 1-ene
• Formula: C17 H10 F6 O2 S4
• Calculated formula: C17 H10 F6 O2 S4
• SMILES: O=Cc1cc(c(s1)SC)C1=C(c2cc(sc2SC)C=O)C(C(C1(F)F)(F)F)(F)F
• Title of publication: 3,3,4,4,5,5-Hexafluoro-1,2-bis(5-formyl-2-methylsulfanyl-3-thienyl)cyclopent-1-ene
• Authors of publication: Tu, Qidong; Fan, Congbin; Liu, Gang; Li, Min; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1007
• a: 10.764 ± 0.0008 Å
• b: 11.8807 ± 0.0009 Å
• c: 15.486 ± 0.001 Å
• α: 90°
• β: 93.407 ± 0.001°
• γ: 90°
• Cell volume: 1976.9 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes