Information card for entry 7237555

Structure parameters

• Formula: C38 H26 O4
• Calculated formula: C38 H26 O4
• Title of publication: Programmed twisting of phenylene‒ethynylene linkages from aromatic stacking interactions
• Authors of publication: Mullin, William J.; Pawle, Robert H.; Sharber, Seth A.; Müller, Peter; Thomas, Samuel W.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 1198
• a: 8.7395 ± 0.0008 Å
• b: 9.8 ± 0.0009 Å
• c: 32.564 ± 0.003 Å
• α: 89.928 ± 0.002°
• β: 86.471 ± 0.002°
• γ: 89.982 ± 0.002°
• Cell volume: 2783.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No