Information card for entry 7237553

Structure parameters

• Formula: C46 H22 Cl6 F10 O4
• Calculated formula: C45.998 H21.998 Cl5.994 F10 O4
• 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: 8.224 ± 0.004 Å
• b: 10.029 ± 0.005 Å
• c: 13.383 ± 0.007 Å
• α: 79.95 ± 0.04°
• β: 77.865 ± 0.019°
• γ: 88.186 ± 0.019°
• Cell volume: 1062.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No