Information card for entry 4312683

Structure parameters

• Formula: C48 H47 Cl4 F3 Mn N4 O6 S
• Calculated formula: C48 H47 Cl4 F3 Mn N4 O6 S
• SMILES: c12[n]([Mn]3(OC(=O)c4c(c5ccc(cc5)C)cccc4c4ccc(cc4)C)([OH2])([n]4c(c5[n]3ccc(c5)C)cc(cc4)C)[n]3c2cc(cc3)C)ccc(c1)C.S(=O)(=O)(C(F)(F)F)[O-].ClCCl.ClCCl
• Title of publication: A New Class of Oxo-Bridged High-Valent Hexamanganese Clusters Supported by Sterically Hindered Carboxylate Ligands
• Authors of publication: Sumitra Mukhopadhyay; Bhavesh A. Gandhi; Martin L. Kirk; William H. Armstrong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8171 - 8180
• a: 18 ± 0.003 Å
• b: 18 Å
• c: 31.499 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10206 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• 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: 0.0898
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No