Information card for entry 1531036

Structure parameters

• Formula: C89 H31 F35 N12 Zn
• Calculated formula: C89 H31 F35 N12 Zn
• SMILES: [Zn]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
• 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: 16.045 ± 0.003 Å
• b: 18.292 ± 0.004 Å
• c: 18.495 ± 0.004 Å
• α: 115.633 ± 0.004°
• β: 101.728 ± 0.004°
• γ: 93.013 ± 0.004°
• Cell volume: 4730.7 ± 1.7 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: 0.1569
• Residual factor for significantly intense reflections: 0.1107
• Weighted residual factors for significantly intense reflections: 0.2933
• Weighted residual factors for all reflections included in the refinement: 0.3206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No