Information card for entry 7122797

Structure parameters

• Formula: C75 H90 Cl2 Mn2 N8 O2
• Calculated formula: C75 H90 Cl2 Mn2 N8 O2
• 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: 14.777 ± 0.005 Å
• b: 20.11 ± 0.005 Å
• c: 22.102 ± 0.005 Å
• α: 90 ± 0.005°
• β: 93.147 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6558 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1705
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No