Information card for entry 4135341

Structure parameters

• Formula: C106 H70 Cl18
• Calculated formula: C106 H70 Cl18
• 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: 11.8612 ± 0.0005 Å
• b: 14.1474 ± 0.0007 Å
• c: 14.9784 ± 0.0008 Å
• α: 100.353 ± 0.002°
• β: 102.176 ± 0.002°
• γ: 107.043 ± 0.002°
• Cell volume: 2269.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1224
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2729
• Weighted residual factors for all reflections included in the refinement: 0.2902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No