Information card for entry 1540659

Structure parameters

• Formula: C104.2 H58 F20 N8 O1.45 S4
• Calculated formula: C104.2 H58 F20 N8 O1.45 S4
• SMILES: s1c(C2=c3nc(cc3)C(=c3[n-]c(=C(c4nc(=C(c5nc(=C(c6[n-]c(cc6)C(=c6nc2cc6)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc5)c2sc(cc2)c2sccc2)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c2c(F)c(F)c(F)c(F)c2F)ccc1c1sccc1.O(CC)CC.O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Switchable π-electronic network of bis(α-oligothienyl)-substituted hexaphyrins between helical versus rectangular circuit
• Authors of publication: Oh, Juwon; Mori, Hirotaka; Sung, Young Mo; Kim, Woojae; Osuka, Atsuhiro; Kim, Dongho
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 2239
• a: 56.36 ± 0.02 Å
• b: 9.525 ± 0.003 Å
• c: 42.145 ± 0.018 Å
• α: 90°
• β: 119.716 ± 0.008°
• γ: 90°
• Cell volume: 19649 ± 13 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.2087
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.2639
• Weighted residual factors for all reflections included in the refinement: 0.3403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No