Information card for entry 4124355

Structure parameters

• Formula: C99.88 H109.82 Cr N8.94 O
• Calculated formula: C99.88 H109.82 Cr N8.94 O
• Title of publication: Mn(V)(O) versus Cr(V)(O) Porphyrinoid Complexes: Structural Characterization and Implications for Basicity Controlling H-Atom Abstraction.
• Authors of publication: Baglia, Regina A.; Prokop-Prigge, Katharine A; Neu, Heather M.; Siegler, Maxime A.; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 34
• Pages of publication: 10874 - 10877
• a: 13.2521 ± 0.0004 Å
• b: 16.7844 ± 0.0005 Å
• c: 22.512 ± 0.0008 Å
• α: 75.947 ± 0.003°
• β: 75.899 ± 0.003°
• γ: 78.856 ± 0.003°
• Cell volume: 4663 ± 0.3 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: 0.086
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.787
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No