Information card for entry 4338053

Structure parameters

• Formula: C88.82 H88.32 B Cl1.6 F3 Fe N8 O3 P S
• Calculated formula: C88.816 H88.32 B Cl1.596 F3 Fe N8 O3 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: 19.6939 ± 0.0004 Å
• b: 18.3202 ± 0.0004 Å
• c: 22.2057 ± 0.0004 Å
• α: 90°
• β: 92.0089 ± 0.0017°
• γ: 90°
• Cell volume: 8006.8 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 10
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2182
• Weighted residual factors for all reflections included in the refinement: 0.2375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No