Information card for entry 4310157

Structure parameters

• Formula: C48 H40 Mn O3 P3 S2
• Calculated formula: C48 H40 Mn O3 P3 S2
• Title of publication: Syntheses, X-ray Structures, Photochemistry, Redox Properties, and DFT Calculations of Interconvertible fac- and mer-[Mn(SPS)(CO)3] Isomers Containing a Flexible SPS-Based Pincer Ligand
• Authors of publication: Marjolaine Doux; Nicolas Mézailles; Louis Ricard; Pascal Le Floch; Pedro D. Vaz; Maria José Calhorda; Taasje Mahabiersing; František Hartl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9213 - 9224
• a: 10.374 ± 0.001 Å
• b: 9.324 ± 0.001 Å
• c: 22.076 ± 0.001 Å
• α: 90°
• β: 91.734 ± 0.001°
• γ: 90°
• Cell volume: 2134.4 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No