Information card for entry 4115911

Structure parameters

• Formula: C46 H14 F20 N4 O
• Calculated formula: C46 H14 F20 N4 O
• SMILES: Fc1c(C2=c3nc(OCC)c(C(=c4[nH]c(=C(c5nc(=C(c6c[nH]c2c6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)c2c(F)c(F)c(F)c(F)c2F)c3)c(F)c(F)c(F)c1F
• Title of publication: Doubly N-Confused Porphyrin: A New Complexing Agent Capable of Stabilizing Higher Oxidation States
• Authors of publication: Hiroyuki Furuta; Hiromitsu Maeda; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 803 - 807
• a: 18.685 ± 0.003 Å
• b: 8.528 ± 0.003 Å
• c: 27.886 ± 0.004 Å
• α: 90°
• β: 107°
• γ: 90°
• Cell volume: 4249.4 ± 1.8 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections: 1.834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.83
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No