Information card for entry 1518424

Structure parameters

• Formula: C61 H19 Cu F25 N6 O2
• Calculated formula: C61 H19 Cu F25 N6 O2
• SMILES: [Cu]123n4c(OC)ccc4C(=c4[n]1c(cc4)C(=c1n2c(cc1)=C(c1[n]3c(cc1)=C(c1nc(cc1)=C(c1[nH]c(OC)cc1)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)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Oxidative ring closure and metal triggered ring opening: syntheses of macrocyclic and linear hexapyrroles.
• Authors of publication: Zhang, Kai; Wei, Pingchun; Li, Xin; Ågren, Hans; Xie, Yongshu
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6354 - 6357
• a: 15.04 ± 0.0013 Å
• b: 15.1401 ± 0.0014 Å
• c: 16.0989 ± 0.0015 Å
• α: 98.35 ± 0.002°
• β: 97.875 ± 0.002°
• γ: 118.146 ± 0.003°
• Cell volume: 3108.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.2337
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.2378
• Weighted residual factors for all reflections included in the refinement: 0.2737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No