Information card for entry 4135340

Structure parameters

• Formula: C156 H146 O4 Si4
• Calculated formula: C156 H164 O4 Si4
• Title of publication: Shape-Selective Synthesis of Pentacene Macrocycles and the Effect of Geometry on Singlet Fission.
• Authors of publication: Bergman, Harrison M.; Kiel, Gavin R.; Witzke, Ryan J.; Nenon, David P.; Schwartzberg, Adam M.; Liu, Yi; Tilley, T. Don
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 47
• Pages of publication: 19850 - 19855
• a: 21.0146 ± 0.0009 Å
• b: 17.8252 ± 0.0008 Å
• c: 16.958 ± 0.0007 Å
• α: 90°
• β: 90.02 ± 0.002°
• γ: 90°
• Cell volume: 6352.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No