Information card for entry 1517241

Structure parameters

• Formula: C40 H20 F10 O6
• Calculated formula: C40 H20 F10 O6
• SMILES: Fc1c(c(F)c(F)c(F)c1F)COC(=O)c1c(C#Cc2ccccc2OC)cc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)c(C#Cc2ccccc2OC)c1
• Title of publication: Twisting and piezochromism of phenylene-ethynylenes with aromatic interactions between side chains and main chains
• Authors of publication: Pawle, R. H.; Haas, T. E.; Müller, P.; Thomas III, S. W.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4184
• a: 6.816 ± 0.002 Å
• b: 7.448 ± 0.003 Å
• c: 16.417 ± 0.006 Å
• α: 79.881 ± 0.007°
• β: 81.961 ± 0.007°
• γ: 75.475 ± 0.007°
• Cell volume: 790.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No