Information card for entry 1505891

Structure parameters

• Formula: C102 H36 Cl2 F40 N10
• Calculated formula: C102 H36 Cl2 F40 N10
• SMILES: C12=C(c3ccc(C(=c4ccc(C(=c5ccc(=C(C6=NC(=C(c7ccc(C(=c8ccc(C(=c9ccc(=C(C([C@H]%10[C@@H]1CN(C)C%10)=N2)c1c(c(c(c(c1F)F)F)F)F)[nH]9)c1c(c(c(c(c1F)F)F)F)F)n8)c1c(c(c(c(c1F)F)F)F)F)[nH]7)c1c(c(c(c(c1F)F)F)F)F)[C@H]1CN(C)C[C@@H]61)c1c(c(c(c(c1F)F)F)F)F)[nH]5)c1c(c(c(c(c1F)F)F)F)F)n4)c1c(c(c(c(c1F)F)F)F)F)[nH]3)c1c(c(c(c(c1F)F)F)F)F.ClCCl.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: 15.4671 ± 0.0013 Å
• b: 22.6543 ± 0.0018 Å
• c: 27.05 ± 0.002 Å
• α: 90°
• β: 102.299 ± 0.002°
• γ: 90°
• Cell volume: 9260.7 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1477
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2478
• Weighted residual factors for all reflections included in the refinement: 0.2883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No