Information card for entry 1517018

Structure parameters

• Formula: C69 H75 Cl2 Mn4 N O23 S10
• Calculated formula: C69 H75 Cl2 Mn4 N O23 S10
• SMILES: [Mn]12345[O]=C(c6cccs6)O[Mn]678([O]1[Mn]([O]=C(O4)c1cccs1)(OC(=[O]6)c1cccs1)([O]=C(O3)c1cccs1)([OH]CC)OC(=O)c1cccs1)[O]2[Mn]1([O]=C(O7)c2cccs2)(OC(=[O]5)c2cccs2)([O]=C(O1)c1cccs1)OC(=[O]8)c1cccs1.OC(=O)c1cccs1.[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)Cl
• Title of publication: Oligonuclear homo- and mixed-valence manganese complexes based on thiophene- or aryl-carboxylate ligation: Synthesis, characterization and magnetic studies
• Authors of publication: Reda F.M. Elshaarawy; Yanhua Lan; Christoph Janiak
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 401
• Pages of publication: 85 - 94
• a: 14.723 ± 0.003 Å
• b: 20.353 ± 0.004 Å
• c: 28.02 ± 0.006 Å
• α: 90°
• β: 92.77 ± 0.03°
• γ: 90°
• Cell volume: 8387 ± 3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.115
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No