Information card for entry 7237559

Structure parameters

• Formula: C46 H32 F10 O6
• Calculated formula: C46 H32 F10 O6
• 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: 13.2155 ± 0.001 Å
• b: 9.1259 ± 0.0007 Å
• c: 15.7624 ± 0.0012 Å
• α: 90°
• β: 90.357 ± 0.003°
• γ: 90°
• Cell volume: 1901 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.049
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No