Information card for entry 1573399

Structure parameters

• Formula: C80 H66 N16 O8
• Calculated formula: C80 H66 N16 O8
• SMILES: c12c3c4ccccc4c(c1cccc2)Cn1nnc(COc2cccc4OCc5nnn(Cc6c7c(c(c8c6cccc8)Cn6nnc(COc8cccc(OCc9nnn(C3)c9)c8N3C(=C8C(C3=O)=C(N(c24)C8=O)c2ccccc2)c2ccccc2)c6)cccc7)c5)c1.N#CC.OC.N#CC.OC
• Title of publication: Internally diketopyrrolopyrrole-bridged bis-anthracene macrocycle: a multifunctional fluorescent platform.
• Authors of publication: Zhou, Huan; Zhang, Yuxuan; Zheng, Zhiye; Wan, Junhua; Zhang, Hui; Lin, Kunhua; Sessler, Jonathan L.; Wang, Hongyu
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 910 - 919
• a: 11.1096 ± 0.0007 Å
• b: 11.2145 ± 0.0006 Å
• c: 15.2337 ± 0.0009 Å
• α: 68.402 ± 0.003°
• β: 79.501 ± 0.004°
• γ: 69.937 ± 0.003°
• Cell volume: 1654.2 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0757
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No