Information card for entry 4132020

Structure parameters

• Formula: C91 H60 Mn N4 O
• Calculated formula: C91 H60 Mn N4 O
• 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: 14.2326 ± 0.0002 Å
• b: 15.8893 ± 0.0003 Å
• c: 21.2641 ± 0.0004 Å
• α: 95.728 ± 0.0017°
• β: 105.042 ± 0.0016°
• γ: 109.927 ± 0.0016°
• Cell volume: 4271.09 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No