Information card for entry 4102008

Structure parameters

• Formula: C104 H28 F64 N8 O16
• Calculated formula: C104 H28 F64 N8 O16
• SMILES: Fc1c(c(F)c(F)c(F)c1F)C1=c2[nH]c(=C(c3c(F)c(F)c(F)c(F)c3F)c3[nH+]c(=C(c4c(F)c(F)c(F)c(F)c4F)c4[nH]c(C(=c5nc(cc5)C(c5c(F)c(F)c(F)c(F)c5F)=c5nc(cc5)C(c5c(F)c(F)c(F)c(F)c5F)=c5[nH]c(cc5)=C(c5[nH+]c(cc5)=C(c5[nH]c1cc5)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)cc4)cc3)cc2.FC(F)(F)C(=O)O.FC(F)(F)C(=O)O.FC(F)(F)C(=O)O.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)O.FC(F)(F)C(=O)O.FC(F)(F)C(=O)O
• Title of publication: Protonated [4n]π and [4n+2]π Octaphyrins Choose Their Möbius/Hückel Aromatic Topology
• Authors of publication: Jong Min Lim; Jae-Yoon Shin; Yasuo Tanaka; Shohei Saito; Atsuhiro Osuka; Dongho Kim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3105 - 3114
• a: 30.357 ± 0.002 Å
• b: 22.0294 ± 0.0016 Å
• c: 38.924 ± 0.004 Å
• α: 90°
• β: 104.353 ± 0.002°
• γ: 90°
• Cell volume: 25218 ± 4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.139
• Residual factor for significantly intense reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.2698
• Weighted residual factors for all reflections included in the refinement: 0.2905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No