Information card for entry 1517242

Structure parameters

• Formula: C40 H20 F10 O6
• Calculated formula: C40 H20 F10 O6
• SMILES: Fc1c(F)c(F)c(F)c(F)c1COC(=O)c1c(C#Cc2ccc(OC)cc2)cc(c(c1)C#Cc1ccc(OC)cc1)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
• 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: 6.9613 ± 0.0005 Å
• b: 7.1312 ± 0.0005 Å
• c: 17.3912 ± 0.0013 Å
• α: 91.674 ± 0.001°
• β: 90.029 ± 0.001°
• γ: 106.619 ± 0.001°
• Cell volume: 826.89 ± 0.1 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No