Information card for entry 4320534

Structure parameters

• Formula: C58 H36 F8 Fe N4
• Calculated formula: C58 H36 F8 Fe N4
• SMILES: c1cc2=C(c3c(F)cccc3F)c3ccc4=C(c5ccc6C(=c7ccc8C(=c1n2[Fe](n56)([n]34)[n]78)c1c(F)cccc1F)c1c(F)cccc1F)c1c(F)cccc1F.Cc1ccccc1.Cc1ccccc1
• Title of publication: (F8TPP)FeII/O2 Reactivity Studies {F8TPP = Tetrakis(2,6-difluorophenyl)porphyrinate(2-)}: Spectroscopic (UV-Visible and NMR) and Kinetic Study of Solvent-Dependent (Fe/O2= 1:1 or 2:1) Reversible O2-Reduction and Ferryl Formation
• Authors of publication: Reza A. Ghiladi; Ryan M. Kretzer; Ilia Guzei; Arnold L. Rheingold; Yorck-Michael Neuhold; Karen R. Hatwell; Andreas D. Zuberbühler; Kenneth D. Karlin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5754 - 5767
• a: 20.9177 ± 0.0002 Å
• b: 11.7738 ± 0.0002 Å
• c: 19.3875 ± 0.0002 Å
• α: 90°
• β: 108.7 ± 0.0006°
• γ: 90°
• Cell volume: 4522.71 ± 0.1 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.1005
• Goodness-of-fit parameter for all reflections: 1.006
• Goodness-of-fit parameter for significantly intense reflections: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No