Information card for entry 4133568

Structure parameters

• Formula: C62 H42 N6 O12
• Calculated formula: C62 H42 N6 O12
• SMILES: O=C1N2C(=O)c3ccc4c5ccc6C(=O)N(C(=O)c7ccc(c8ccc1c3c48)c5c67)[C@@H]1CCCC[C@H]1N1C(=O)c3cc4C(=O)N(C(=O)c4cc3C1=O)[C@@H]1CCCC[C@H]1N1C(=O)c3c(cc4c(c3)C(=O)N(C4=O)[C@@H]3CCCC[C@@H]23)C1=O
• Title of publication: Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid State.
• Authors of publication: Mohan Nalluri, Siva Krishna; Zhou, Jiawang; Cheng, Tao; Liu, Zhichang; Nguyen, Minh T.; Chen, Tianyang; Patel, Hasmukh A.; Krzyaniak, Matthew D.; Goddard, 3rd, William A; Wasielewski, Michael R.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 3
• Pages of publication: 1290 - 1303
• a: 30.3071 ± 0.0018 Å
• b: 32.069 ± 0.002 Å
• c: 12.6054 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12251.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.2166
• Residual factor for significantly intense reflections: 0.1129
• Weighted residual factors for significantly intense reflections: 0.241
• Weighted residual factors for all reflections included in the refinement: 0.3309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No