Information card for entry 1517243

Structure parameters

• Formula: C38 H16 F10 O4
• Calculated formula: C38 H16 F10 O4
• SMILES: Fc1c(F)c(F)c(c(F)c1F)COC(=O)c1c(cc(c(c1)C#Cc1ccccc1)C(=O)OCc1c(F)c(F)c(F)c(F)c1F)C#Cc1ccccc1
• 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: 6.887 ± 0.0007 Å
• b: 31.518 ± 0.003 Å
• c: 7.1384 ± 0.0007 Å
• α: 90°
• β: 107.654 ± 0.0019°
• γ: 90°
• Cell volume: 1476.5 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No