Information card for entry 1517244

Structure parameters

• Formula: C38 H16 F10 O6
• Calculated formula: C38 H16 F10 O6
• 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: 8.2523 ± 0.0006 Å
• b: 12.5862 ± 0.001 Å
• c: 15.285 ± 0.0012 Å
• α: 73.904 ± 0.0017°
• β: 86.299 ± 0.0018°
• γ: 83.541 ± 0.0018°
• Cell volume: 1514.7 ± 0.2 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: 0.0549
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No