Information card for entry 4110461

Structure parameters

• Formula: C42.1 H42.4 Mn2 N8 O10.1 S8
• Calculated formula: C42.1 H42.4 Mn2 N8 O10.1 S8
• SMILES: [Mn]123([O](C)[Mn]45(OC(=N[N]5=C5SCCS5)c5c(O)cccc5)(OC(=N[N]4=C4SCCS4)c4c(O)cccc4)[O]1C)(OC(=N[N]3=C1SCCS1)c1c(O)cccc1)OC(=N[N]2=C1SCCS1)c1c(O)cccc1.CO
• Title of publication: Very Strong Ferromagnetic Interaction in a New Binuclear μ-Methoxo-Bridged Mn(III) Complex: Synthesis, Crystal Structure, Magnetic Properties, and DFT Calculations
• Authors of publication: Chahrazed Beghidja; Guillaume Rogez; Jens Kortus; Marcel Wesolek; Richard Welter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 3140 - 3141
• a: 16.609 ± 0.002 Å
• b: 15.269 ± 0.005 Å
• c: 21.061 ± 0.006 Å
• α: 90°
• β: 105.68 ± 0.05°
• γ: 90°
• Cell volume: 5142 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2276
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No