Information card for entry 4135339

Structure parameters

• Formula: C108 H112 O Si4
• Calculated formula: C116 H128 O2 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: 21.5851 ± 0.0011 Å
• b: 14.7231 ± 0.0008 Å
• c: 15.1871 ± 0.0008 Å
• α: 90°
• β: 94.212 ± 0.002°
• γ: 90°
• Cell volume: 4813.4 ± 0.4 ų
• Cell temperature: 100 ± 2 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: 0.105
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2502
• Weighted residual factors for all reflections included in the refinement: 0.2642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No