Information card for entry 4132023

Structure parameters

• Formula: C96.08 H64.66 F0.85 Mn0.71 N4 O0.71
• Calculated formula: C96.082 H64.6578 F0.847 Mn0.7114 N4 O0.7114
• Title of publication: A Reactive Manganese(IV)-Hydroxide Complex: A Missing Intermediate in Hydrogen Atom Transfer by High-Valent Metal-Oxo Porphyrinoid Compounds.
• Authors of publication: Zaragoza, Jan Paulo T.; Siegler, Maxime A.; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 12
• Pages of publication: 4380 - 4390
• a: 14.1015 ± 0.0002 Å
• b: 15.8829 ± 0.0003 Å
• c: 21.2236 ± 0.0003 Å
• α: 95.5849 ± 0.0014°
• β: 104.613 ± 0.0014°
• γ: 109.579 ± 0.0018°
• Cell volume: 4246.68 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No