Information card for entry 4114206

Structure parameters

• Formula: C44 H8 Cu F20 N4
• Calculated formula: C44 H8 Cu F20 N4
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Cu]([n]78)(n56)[n]34)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Control of Cu(II) and Cu(III) States in N-Confused Porphyrin by Protonation/Deprotonation at the Peripheral Nitrogen
• Authors of publication: Hiromitsu Maeda; Yuichi Ishikawa; Tomoyuki Matsuda; Atsuhiro Osuka; Hiroyuki Furuta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11822 - 11823
• a: 20.0878 ± 0.001 Å
• b: 20.0878 ± 0.001 Å
• c: 23.882 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8345.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No