Information card for entry 7013132

Structure parameters

• Formula: C56 H80 Mn O4 S2
• Calculated formula: C56 H80 Mn O4 S2
• SMILES: c1(cc2[S]3c4c(O[Mn]563(Oc2c(c1)C(C)(C)C)Oc1c(cc(cc1[S]6c1c(O5)c(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)c(cc(c4)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Manganese complexes of mixed O, X, O-donor ligands (X = S or Se): synthesis, characterization and catalytic reactivity
• Authors of publication: Tapan Kanti Paine; Thomas Weyhermüller; Eberhard Bothe; Karl Wieghardt; Phalguni Chaudhuri
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 3136 - 3144
• a: 19.676 ± 0.0012 Å
• b: 15.4393 ± 0.0008 Å
• c: 17.8833 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5432.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections: 0.1016
• Weighted residual factors for significantly intense reflections: 0.0866
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No