Information card for entry 7013131

Structure parameters

• Formula: C68 H93 Fe Mn N O4 Se2
• Calculated formula: C68 H93 Fe Mn N O4 Se2
• SMILES: [Se]12[Mn]34([Se](c5c(O3)c(cc(c5)C(C)(C)C)C(C)(C)C)c3c(O4)c(cc(c3)C(C)(C)C)C(C)(C)C)(Oc3c1cc(cc3C(C)(C)C)C(C)(C)C)Oc1c2cc(cc1C(C)(C)C)C(C)(C)C.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.N#CC
• 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: 24.41 ± 0.003 Å
• b: 15.052 ± 0.002 Å
• c: 18.558 ± 0.002 Å
• α: 90°
• β: 107.21 ± 0.02°
• γ: 90°
• Cell volume: 6513.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections: 0.145
• Weighted residual factors for significantly intense reflections: 0.1154
• Goodness-of-fit parameter for all reflections: 0.904
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No