Information card for entry 4127229

Structure parameters

• Formula: C81 H70 B F4 Fe2 N5.5 O0.5 S4
• Calculated formula: C81 H70 B F4 Fe2 N5.5 O0.5 S4
• Title of publication: A Non-Heme Diiron Complex for (Electro)catalytic Reduction of Dioxygen: Tuning the Selectivity through Electron Delivery.
• Authors of publication: Wang, Lianke; Gennari, Marcello; Cantú Reinhard, Fabián G; Gutiérrez, Javier; Morozan, Adina; Philouze, Christian; Demeshko, Serhiy; Artero, Vincent; Meyer, Franc; de Visser, Sam P.; Duboc, Carole
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 20
• Pages of publication: 8244 - 8253
• a: 15.999 ± 0.003 Å
• b: 17.341 ± 0.004 Å
• c: 25.848 ± 0.005 Å
• α: 90°
• β: 106.54 ± 0.03°
• γ: 90°
• Cell volume: 6874 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.062
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No