Information card for entry 1555791

Structure parameters

• Formula: C43 H19 Cl2 F15 N4 Ni O2
• Calculated formula: C43 H19 Cl2 F15 N4 Ni O2
• SMILES: [Ni]12(n3cccc3C(=c3[n]1c1n4c(ccc4=C(c1c3)c1c(F)c(F)c(F)c(F)c1F)=C(c1[nH]ccc1)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)OC(=CC(=[O]2)C)C.ClCCl
• Title of publication: Tetra- and Octapyrroles Synthesized from Confusion and Fusion Approaches.
• Authors of publication: Kong, Jiahui; Zhang, Qiong; Savage, Mathew; Li, Minzhi; Li, Xin; Yang, Sihai; Liang, Xu; Zhu, Weihua; Ågren, Hans; Xie, Yongshu
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 5046 - 5049
• a: 12.7733 ± 0.0012 Å
• b: 12.9992 ± 0.0013 Å
• c: 14.5801 ± 0.0017 Å
• α: 95.103 ± 0.001°
• β: 107.136 ± 0.002°
• γ: 114.829 ± 0.003°
• Cell volume: 2035.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2027
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No