Information card for entry 4102471

Structure parameters

• Formula: C62 H32 Cl8 F20 N6 O2
• Calculated formula: C62 H32 Cl8 F20 N6 O2
• SMILES: c12ccc(=C(c3ccc([nH]3)C(=O)c3[nH+]c(cc3)=C(c3ccc(=C(c4ccc([nH]4)C(=O)c4[nH]c(cc4)C=2c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)n3)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)[n-]1.C(CCl)Cl.C(Cl)CCl.C(CCl)Cl.C(CCl)Cl
• Title of publication: A Stable Non-Kekulé Singlet Biradicaloid from meso-Free 5,10,20,25-Tetrakis(Pentafluorophenyl)-Substituted [26]Hexaphyrin(1.1.1.1.1.1)
• Authors of publication: Taro Koide; Ko Furukawa; Hiroshi Shinokubo; Jae-Yoon Shin; Kil Suk Kim; Dongho Kim; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7246 - 7247
• a: 10.068 ± 0.004 Å
• b: 27.269 ± 0.007 Å
• c: 11.909 ± 0.004 Å
• α: 90°
• β: 113.082 ± 0.013°
• γ: 90°
• Cell volume: 3007.8 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2301
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No