Information card for entry 7118868

Structure parameters

• Formula: C92 H28 Cl8 F40 N8 O2
• Calculated formula: C92 H28 Cl8 F40 N8 O2
• SMILES: c1(ccc(C(=c2ccc(n2)C(=c2[nH]c(cc2)=C(c2nc(cc2)=c2nc(C(=c3[nH]c(=C(c4ccc(=C(c5ccc([nH]5)C(=O)c5c(c(c(c(c5F)F)F)F)F)c5c(F)c(F)c(F)c(F)c5F)n4)c4c(F)c(F)c(F)c(F)c4F)cc3)c3c(c(c(c(c3F)F)F)F)F)cc2)c2c(c(c(c(c2F)F)F)F)F)c2c(F)c(F)c(F)c(c2F)F)c2c(F)c(F)c(F)c(F)c2F)[nH]1)C(=O)c1c(c(c(c(c1F)F)F)F)F.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: 17.2568 ± 0.0016 Å
• b: 14.4839 ± 0.0011 Å
• c: 18.3034 ± 0.0018 Å
• α: 90°
• β: 96.454 ± 0.001°
• γ: 90°
• Cell volume: 4545.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.167
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.2426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No