Information card for entry 1505892

Structure parameters

• Formula: C96 H32 Cl4 F40 N10
• Calculated formula: C96 H32 Cl4 F40 N10
• SMILES: C12=NC(=C(c3ccc(=C(c4ccc(C(=c5ccc(C(=C6[C@@H]7CN(C)C[C@@H]7C(C(=c7ccc(C(=c8ccc(=C(c9ccc(=C2c2c(c(c(c(c2F)F)F)F)F)n9)c2c(c(c(c(c2F)F)F)F)F)[nH]8)c2c(c(c(c(c2F)F)F)F)F)n7)c2c(c(c(c(c2F)F)F)F)F)=N6)c2c(c(c(c(c2F)F)F)F)F)n5)c2c(c(c(c(c2F)F)F)F)F)[nH]4)c2c(c(c(c(c2F)F)F)F)F)n3)c2c(c(c(c(c2F)F)F)F)F)[C@@H]2[C@H]1CN(C)C2.C(Cl)Cl.C(Cl)Cl
• 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: 15.209 ± 0.003 Å
• b: 22.606 ± 0.004 Å
• c: 27.009 ± 0.005 Å
• α: 90°
• β: 101.382 ± 0.003°
• γ: 90°
• Cell volume: 9103 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2235
• Weighted residual factors for all reflections included in the refinement: 0.2543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No