Information card for entry 4338054

Structure parameters

• Formula: C58.5 H51 Cl3 F3 Fe N6 O5 P S
• Calculated formula: C58.5 H51 Cl3 F3 Fe N6 O5 P S
• 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: 15.5548 ± 0.0002 Å
• b: 17.2278 ± 0.0003 Å
• c: 23.4768 ± 0.0004 Å
• α: 97.7901 ± 0.0014°
• β: 91.8278 ± 0.0012°
• γ: 115.874 ± 0.0017°
• Cell volume: 5578.95 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No