Information card for entry 1517016

Structure parameters

• Formula: C47 H36 Mn3 N4 O13 S6
• Calculated formula: C47 H36 Mn3 N4 O13 S6
• SMILES: [Mn]1234([O]=C(c5cccs5)O[Mn]56([O]1[Mn]([n]1ccccc1)([O]=C(O6)c1cccs1)(OC(=[O]5)c1cccs1)([O]=C(O4)c1cccs1)OC(=[O]3)c1sccc1)([n]1ccccc1)[O]=C(O2)c1cccs1)[n]1ccccc1.CC#N
• 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: 19.1258 ± 0.0009 Å
• b: 23.0759 ± 0.0012 Å
• c: 23.544 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10391 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1662
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No