Information card for entry 4320535

Structure parameters

• Formula: C55 H36 Cl F8 Fe N4 O
• Calculated formula: C48 H28 Cl F8 Fe N4 O
• SMILES: [Fe]123(Cl)[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1c(cccc1F)F)cc2)c1c(cccc1F)F)cc3)c1c(cccc1F)F)cc6)c1c(cccc1F)F.C1CCCO1
• 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: 13.6517 ± 0.0002 Å
• b: 13.6475 ± 0.0002 Å
• c: 26.3896 ± 0.0004 Å
• α: 90°
• β: 89.9776 ± 0.0004°
• γ: 90°
• Cell volume: 4916.69 ± 0.13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No