Information card for entry 1548466

Structure parameters

• Chemical name: PCN224Mn
• Formula: C144 H72 Mn3 N12 O52 Zr12
• Calculated formula: C144 H72 Mn3 N12 O52 Zr12
• Title of publication: A structurally-characterized peroxomanganese(iv) porphyrin from reversible O₂ binding within a metal-organic framework.
• Authors of publication: Gallagher, Audrey T.; Lee, Jung Yoon; Kathiresan, Venkatesan; Anderson, John S.; Hoffman, Brian M.; Harris, T. David
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1596 - 1603
• a: 38.672 ± 0.001 Å
• b: 38.672 ± 0.001 Å
• c: 38.672 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 57835 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 229
• Hermann-Mauguin space group symbol: I m -3 m
• Hall space group symbol: -I 4 2 3
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2432
• Weighted residual factors for all reflections included in the refinement: 0.2639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No