Information card for entry 1517239

Structure parameters

• Formula: C40 H30 O6
• Calculated formula: C40 H30 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: 12.8251 ± 0.0019 Å
• b: 17.633 ± 0.003 Å
• c: 13.342 ± 0.002 Å
• α: 90°
• β: 93.491 ± 0.003°
• γ: 90°
• Cell volume: 3011.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No