Information card for entry 7213985

Structure parameters

• Common name: DimethylthiopheneDTE
• Chemical name: 1,2-Bis(2,5-dimethylthiophen-3-yl) perfluorocyclopentene
• Formula: C17 H14 F6 S2
• Calculated formula: C17 H14 F6 S2
• Title of publication: High-pressure crystallographic and spectroscopic studies on two molecular dithienylethene switches
• Authors of publication: Woodall, Christopher H.; Brayshaw, Simon K.; Schiffers, Stefanie; Allan, David R.; Parsons, Simon; Valiente, Rafael; Raithby, Paul R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2119
• a: 20.5687 ± 0.001 Å
• b: 8.8331 ± 0.0002 Å
• c: 11.4381 ± 0.0005 Å
• α: 90°
• β: 122.177 ± 0.006°
• γ: 90°
• Cell volume: 1758.95 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No