Information card for entry 4027108

Structure parameters

• Formula: C47 H29 Cl6 F3 N4 Ni
• Calculated formula: C47 H29 Cl6 F3 N4 Ni
• SMILES: [Ni]123[n]4c5=C(C6=CN=C(C(=c7n2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc7)c1ccccc1)C36C(F)(F)F)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Electrophilic Fluoroalkylation of Ni(II) N-Confused Porphyrins with Fluoroalkylarylsulfonium Salts
• Authors of publication: Fei Hao; Hua-Wei Jiang; Guoqiang Zong; Zhiguo Zhou; Ruo-Bing Du; Qing-Yun Chen; Ji-Chang Xiao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3604 - 3608
• a: 10.989 ± 0.004 Å
• b: 15.032 ± 0.005 Å
• c: 15.109 ± 0.005 Å
• α: 119.832 ± 0.004°
• β: 96.649 ± 0.006°
• γ: 90 ± 0.006°
• Cell volume: 2145.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No