Information card for entry 7122798

Structure parameters

• Formula: C74 H92 Cl4 Mn2 N8 O18
• Calculated formula: C74 H92 Cl4 Mn2 N8 O18
• Title of publication: Dimanganese(III) porphyrin dication diradical and its transformation to a μ-hydroxo porphyrin-oxophlorin heterodimer
• Authors of publication: Kumar, Amit; Sil, Debangsu; Usman, Mohammad; Rath, Sankar Prasad
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 19.481 ± 0.005 Å
• b: 9.679 ± 0.005 Å
• c: 22.85 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.489 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4289 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No