Information card for entry 7237557

Structure parameters

• Formula: C46.84 H30.84 Cl2.52 O4
• Calculated formula: C46.841 H30.841 Cl2.523 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: 8.1455 ± 0.0007 Å
• b: 9.8705 ± 0.0008 Å
• c: 23.767 ± 0.002 Å
• α: 80.595 ± 0.002°
• β: 84.255 ± 0.002°
• γ: 88.725 ± 0.003°
• Cell volume: 1875.7 ± 0.3 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: 0.0924
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No