Information card for entry 4133567

Structure parameters

• Formula: C62.5 H42.5 Cl1.5 N6 O12
• Calculated formula: C62.5 H42.5 Cl1.5 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)c3cc4C(=O)N(C(=O)c4cc3C1=O)[C@@H]1CCCC[C@@H]21.ClC(Cl)Cl
• 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: 30.418 ± 0.003 Å
• b: 31.784 ± 0.003 Å
• c: 12.38 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11969 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No