Information card for entry 1517019

Structure parameters

• Formula: C98 H119 Cl2 Mn4 N O20
• Calculated formula: C98 H119 Cl2 Mn4 N O20
• SMILES: [Mn]123456[Mn]789([O]1[Mn](OC(=[O]4)c1cc(cc(c1)C)C)([O]=C(O9)c1cc(cc(c1)C)C)([O]=C(O6)c1cc(cc(c1)C)C)OC(=O)c1cc(cc(c1)C)C)([O]2[Mn]1([O]=C(O7)c2cc(cc(c2)C)C)(OC(=[O]5)c2cc(cc(c2)C)C)(OC(=[O]1)c1cc(cc(c1)C)C)[O]=C(O8)c1cc(cc(c1)C)C)OC(=[O]3)c1cc(cc(c1)C)C.[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: 16.593 ± 0.0013 Å
• b: 27.958 ± 0.003 Å
• c: 22.7744 ± 0.0017 Å
• α: 90°
• β: 108.246 ± 0.004°
• γ: 90°
• Cell volume: 10034 ± 1.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• 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: 0.1165
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No