Information card for entry 7237551

Structure parameters

• Formula: C40 H16 F10 O4 S2
• Calculated formula: C40 H16 F10 O4 S2
• Title of publication: Programmed twisting of phenylene‒ethynylene linkages from aromatic stacking interactions
• Authors of publication: Mullin, William J.; Pawle, Robert H.; Sharber, Seth A.; Müller, Peter; Thomas, Samuel W.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 1198
• a: 17.738 ± 0.018 Å
• b: 5.738 ± 0.006 Å
• c: 16.944 ± 0.016 Å
• α: 90°
• β: 93.92 ± 0.02°
• γ: 90°
• Cell volume: 1721 ± 3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0896
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.2434
• Weighted residual factors for all reflections included in the refinement: 0.2683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No