Information card for entry 7122796

Structure parameters

• Formula: C74 H88 Cl2 Mn2 N8
• Calculated formula: C74 H88 Cl2 Mn2 N8
• 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: 12.2256 ± 0.0019 Å
• b: 13.0137 ± 0.0019 Å
• c: 13.25 ± 0.0019 Å
• α: 97.286 ± 0.004°
• β: 101.38 ± 0.004°
• γ: 106.26 ± 0.004°
• Cell volume: 1946.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0988
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No