Information card for entry 7131140

Structure parameters

• Formula: C60 H56 N2 O4
• Calculated formula: C60 H56 N2 O4
• Title of publication: Solvent-tunable exciton-charge transfer mixed state enhances emission of functionalized benzo[<i>rst</i>]pentaphene through symmetry breaking.
• Authors of publication: Xu, Xiushang; Vonder Haar, Amy L.; Yoshioka, Rengo; Zhang, Qizheng; Vasylevskyi, Serhii; Musser, Andrew J.; Narita, Akimitsu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 6
• Pages of publication: 720 - 723
• a: 8.3553 ± 0.0004 Å
• b: 23.2081 ± 0.0007 Å
• c: 26.2877 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5097.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No