Information card for entry 1516751

Structure parameters

• Formula: C107 H47 Cl4 F40 N9 O
• Calculated formula: C107 H47 Cl4 F40 N9 O
• SMILES: ClCCl.ClCCl.Fc1c(C2=C3N=C([C@H]4[C@@H]3CN(C4)C)C(=c3[nH]c(=C(c4nc(=C(c5[nH]c(C(=c6nc(C(=c7[nH]c(=C(c8nc(=C(c9[nH]c2cc9)c2c(F)c(F)c(F)c(F)c2F)cc8)c2c(F)c(F)c(F)c(F)c2F)cc7)c2c(F)c(F)c(F)c(F)c2F)cc6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.O.CCCCCCC.CCCCCCC
• Title of publication: Synthesis of pyrrolidine-fused [34]- and [36]octaphyrins via 1,3-dipolar cycloaddition.
• Authors of publication: Hata, Hiroshi; Kamimura, Yiho; Shinokubo, Hiroshi; Osuka, Atsuhiro
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 1169 - 1172
• a: 15.037 ± 0.009 Å
• b: 18.91 ± 0.01 Å
• c: 19.84 ± 0.01 Å
• α: 81.38 ± 0.06°
• β: 87.14 ± 0.06°
• γ: 66.8 ± 0.05°
• Cell volume: 5126 ± 5 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No