Information card for entry 1531035

Structure parameters

• Formula: C93 H37 Cu F35 N14
• Calculated formula: C93 H37 Cu F35 N14
• SMILES: [Cu]123[n]4c5ccc4C(=c4n1c(cc4)=C(c1[n]2c(cc1)=C(c1n3c(cc1)C(=c1[nH]c(cc1)=C(c1nc(cc1)=C(c1cn(cc1)c1[nH]ccc1C=5c1c(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)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C(#N)C.C(#N)C.C(#N)C.C(#N)C.CC#N.N#CC
• Title of publication: Synthesis of a Neo-Confused Octaphyrin and the Formation of Its Mononuclear Complexes.
• Authors of publication: Zhang, Kai; Zhang, Junda; Li, Xin; Guo, Rui; Ågren, Hans; Ou, Zhongping; Ishida, Masatoshi; Furuta, Hiroyuki; Xie, Yongshu
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4806 - 4809
• a: 16.017 ± 0.003 Å
• b: 18.231 ± 0.003 Å
• c: 18.359 ± 0.003 Å
• α: 115.519 ± 0.003°
• β: 101.669 ± 0.003°
• γ: 92.884 ± 0.003°
• Cell volume: 4680.3 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2318
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No