Information card for entry 1518423

Structure parameters

• Formula: C59 H17 F25 N6
• Calculated formula: C59 H17 F25 N6
• SMILES: Fc1c(C2c3[nH]c(C(c4[nH]c(C(=c5[nH]c(=C(c6nc=2cc6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)(c2nc(cc2)=C(c2[nH]ccc2)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc3)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: 14.3298 ± 0.0013 Å
• b: 15.1659 ± 0.0017 Å
• c: 17.3878 ± 0.0016 Å
• α: 100.804 ± 0.001°
• β: 113.243 ± 0.002°
• γ: 106.844 ± 0.001°
• Cell volume: 3121.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.14
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No