Information card for entry 1518425

Structure parameters

• Formula: C59 H12 F25 Fe N6 O2
• Calculated formula: C59 H12 F25 Fe N6 O2
• SMILES: [Fe]12345N6C(=O)C=CC6=C(c6[n]1c(cc6)=C(c1[n]2c(cc1)=C(c1n3c(cc1)C(=c1[n]4c(cc1)C(=C1N5C(=O)C=C1)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: 12.2942 ± 0.0011 Å
• b: 15.4624 ± 0.0015 Å
• c: 27.665 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5259.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.226
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No