Information card for entry 4126660

Structure parameters

• Formula: C94.5 H105.5 Cl4.5 N4 O8
• Calculated formula: C94.5 H105.5 Cl4.5 N4 O8
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.N1(C(=O)c2c3c4c5c6c(C7(c8c9c%10c%11c(c%12c9c9c(c8)C(=O)N(C(=O)c9cc%12)C(CCCCC)CCCCC)ccc8c%11c(cc7%10)C(=O)N(C8=O)C(CCCCC)CCCCC)c5cc3C1=O)cc1c3c6c(c4cc2)ccc3C(=O)N(C1=O)C(CCCCC)CCCCC)C(CCCCC)CCCCC
• Title of publication: Spiro-Fused Perylene Diimide Arrays.
• Authors of publication: Gao, Guangpeng; Liang, Ningning; Geng, Hua; Jiang, Wei; Fu, Huiting; Feng, Jiajing; Hou, Jianhui; Feng, Xinliang; Wang, Zhaohui
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 32.766 ± 0.007 Å
• b: 19.797 ± 0.004 Å
• c: 55.404 ± 0.011 Å
• α: 90°
• β: 95.9 ± 0.04°
• γ: 90°
• Cell volume: 35748 ± 13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.174
• Residual factor for significantly intense reflections: 0.1616
• Weighted residual factors for significantly intense reflections: 0.4565
• Weighted residual factors for all reflections included in the refinement: 0.4774
• Goodness-of-fit parameter for all reflections included in the refinement: 2.314
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No