Information card for entry 4115910

Structure parameters

• Formula: C46 H11 Cu F20 N4 O
• Calculated formula: C46 H11 Cu F20 N4 O
• SMILES: [Cu]123=C4C5N=C(C4=C(c4[n]2c(cc4)=C(c2[n]1c(=C(c1c3c(C=5c3c(F)c(F)c(F)c(F)c3F)[nH]c1)c1c(F)c(F)c(F)c(F)c1F)cc2)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)OCC
• 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: 18.583 ± 0.003 Å
• b: 8.395 ± 0.001 Å
• c: 27.732 ± 0.003 Å
• α: 90°
• β: 107.69 ± 0.01°
• γ: 90°
• Cell volume: 4121.7 ± 1 ų
• Cell temperature: 203.2 K
• Ambient diffraction temperature: 203.2 K
• Number of distinct elements: 6
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections: 1.299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.299
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No