Information card for entry 7118871

Structure parameters

• Formula: C92 H24 Cl8 Cu2 F40 N8 O2
• Calculated formula: C92 H24 Cl8 Cu2 F40 N8 O2
• SMILES: c1(ccc2=C(c3ccc4[n]3[Cu]3(n12)n1c(C=4c2c(F)c(F)c(F)c(c2F)F)ccc1C(=c1[n]3c(cc1)C(=O)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(F)c(F)c(F)c1F)=c1ccc2=C(c3ccc4[n]3[Cu]3(n12)n1c(C=4c2c(F)c(F)c(F)c(F)c2F)ccc1C(=c1[n]3c(cc1)C(=O)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(F)c(F)c(F)c1F.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Rational syntheses of helical π-conjugated oligopyrrins with a bipyrrole linkage: geometry control of bis-copper(ii) coordination.
• Authors of publication: Zhang, Kai; Savage, Mathew; Li, Xin; Jiang, Yu; Ishida, Masatoshi; Mitsuno, Koki; Karasawa, Satoru; Kato, Tatsuhisa; Zhu, Weihua; Yang, Sihai; Furuta, Hiroyuki; Xie, Yongshu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 29
• Pages of publication: 5148 - 5151
• a: 17.0506 ± 0.0017 Å
• b: 14.6158 ± 0.0013 Å
• c: 23.435 ± 0.002 Å
• α: 90°
• β: 129.005 ± 0.002°
• γ: 90°
• Cell volume: 4538.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2788
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.2203
• Weighted residual factors for all reflections included in the refinement: 0.3196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No