Information card for entry 4133569

Structure parameters

• Formula: C72.5 H48.5 Cl7.5 N6 O12
• Calculated formula: C72.5 H48.5 Cl7.5 N6 O12
• SMILES: O=C1N2[C@@H]3CCCC[C@H]3N3C(=O)c4ccc5C(=O)N([C@H]6[C@H](N7C(=O)c8c9c(C7=O)ccc7C(=O)N([C@H]%10[C@H](N%11C(=O)c%12ccc%13c%14ccc1c1c(ccc(c%15ccc(C%11=O)c%12c%13%15)c%141)C2=O)CCCC%10)C(=O)c(cc8)c97)CCCC6)C(=O)c1ccc(C3=O)c4c51.ClC(Cl)Cl.ClC(Cl)Cl.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: 43.1347 ± 0.0012 Å
• b: 14.6175 ± 0.0004 Å
• c: 24.2886 ± 0.0006 Å
• α: 90°
• β: 102.937 ± 0.0016°
• γ: 90°
• Cell volume: 14925.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No