Information card for entry 7213974

Structure parameters

• Common name: BenzothiopheneDTE
• Chemical name: 1,2-Bis(2-methyl benzothiophen-3-yl) perfluorocyclopentene
• Formula: C23 H14 F6 S2
• Calculated formula: C23 H14 F6 S2
• SMILES: C1(=C(C(C(C1(F)F)(F)F)(F)F)c1c(C)sc2c1cccc2)c1c(C)sc2c1cccc2
• 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: 11.096 ± 0.002 Å
• b: 14.494 ± 0.003 Å
• c: 12.262 ± 0.003 Å
• α: 90°
• β: 113.85 ± 0.03°
• γ: 90°
• Cell volume: 1803.6 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.1037
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.536
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No