Information card for entry 1543840

Structure parameters

• Formula: C47.5 H17 Cl3 F20 N4 O
• Calculated formula: C47.5 H17 Cl3 F20 N4 O
• SMILES: ClCCl.ClCCl.Fc1c(C2C3=CC(N(C3=O)C)=C(c3n(C)cc(C(=c4nc(cc4)C(=c4[nH]c=2cc4)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c3)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
• Title of publication: Doubly N-Methylated Porphyrinoids.
• Authors of publication: Naito, Wakana; Yasuda, Nobuhiro; Morimoto, Tatsuki; Shigeta, Yasuteru; Takaya, Hikaru; Hisaki, Ichiro; Maeda, Hiromitsu
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 3006 - 3009
• a: 10.2204 ± 0.0018 Å
• b: 14.8005 ± 0.0013 Å
• c: 15.9075 ± 0.0012 Å
• α: 65.355 ± 0.014°
• β: 88.006 ± 0.011°
• γ: 86.758 ± 0.012°
• Cell volume: 2183.4 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2377
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No