Information card for entry 4310156

Structure parameters

• Formula: C48.5 H41 Cl Mn O3 P3 S2
• Calculated formula: C48 H40 Mn O3 P3 S2
• SMILES: [Mn]12(SP(=C3[P]2(C(P(=[S]1)(c1ccccc1)c1ccccc1)=C(C=C3c1ccccc1)c1ccccc1)CCCC)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
• 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: 14.815 ± 0.001 Å
• b: 22.851 ± 0.001 Å
• c: 25.554 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8651 ± 0.8 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No