Information card for entry 4338051

Structure parameters

• Formula: C63 H60 Cl4 F3 Fe N6 O5 P S
• Calculated formula: C63 H60 Cl4 F3 Fe N6 O5 P S
• SMILES: [Fe]123([OH]c4c(O1)cc(cc4)C(C)(C)C)[n]1c(P(c4[n]2c(c(n4C)c2ccccc2)c2ccccc2)c2[n]3c(c(n2C)c2ccccc2)c2ccccc2)n(c(c1c1ccccc1)c1ccccc1)C.ClCCCl.ClCCCl.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Dioxygen Reactivity of Biomimetic Fe(II) Complexes with Noninnocent Catecholate, o-Aminophenolate, and o-Phenylenediamine Ligands.
• Authors of publication: Bittner, Michael M.; Lindeman, Sergey V.; Popescu, Codrina V.; Fiedler, Adam T.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 4047 - 4061
• a: 16.08589 ± 0.00016 Å
• b: 21.47794 ± 0.00014 Å
• c: 17.84876 ± 0.00018 Å
• α: 90°
• β: 90.1428 ± 0.0009°
• γ: 90°
• Cell volume: 6166.58 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No