Information card for entry 8000265

Structure parameters

• Formula: C40 H26 N2 O6
• Calculated formula: C40 H26 N2 O6
• Title of publication: Magic-Angle Stacking and Strong Intermolecular π-π Interaction in a Perylene Bisimide Crystal: An Approach for Efficient Near-Infrared (NIR) Emission and High Electron Mobility.
• Authors of publication: Zhou, Jiadong; Zhang, Wenqiang; Jiang, Xiao-Fang; Wang, Cong; Zhou, Xuehong; Xu, Biao; Liu, Linlin; Xie, Zengqi; Ma, Yuguang
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2018
• Pages of publication: 596 - 600
• a: 4.5671 ± 0.0002 Å
• b: 17.5924 ± 0.0009 Å
• c: 18.2091 ± 0.0009 Å
• α: 96.309 ± 0.004°
• β: 92.989 ± 0.004°
• γ: 90.443 ± 0.004°
• Cell volume: 1452.06 ± 0.12 ų
• Cell temperature: 300.5 ± 0.5 K
• Ambient diffraction temperature: 300.5 ± 0.5 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: 0.0903
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No