Information card for entry 1573779

Structure parameters

• Formula: C64 H60 O2
• Calculated formula: C64 H60 O2
• SMILES: c12ccccc1c1cc(cc3c1c1c(c4c(O2)cccc4)cc(cc1c1cc(cc2c1c1c3cc(cc1c1ccccc1Oc1c2cccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Regioselective late-stage functionalization of tetraphenylenes: rapid construction of double helical architectures and potential hole transport materials.
• Authors of publication: Xu, Xiang; Ma, Hao-Ran; Cui, Jian-Fang; Peng, Xiao-Shui; Wong, Henry N. C.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 4342 - 4351
• a: 15.8746 ± 0.0012 Å
• b: 19.1113 ± 0.0014 Å
• c: 17.1888 ± 0.0014 Å
• α: 90°
• β: 97.354 ± 0.003°
• γ: 90°
• Cell volume: 5171.9 ± 0.7 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 3
• 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: 0.1208
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No