Information card for entry 1564031

Structure parameters

• Formula: C82 H60 Mn2 N4 O10
• Calculated formula: C82 H60 Mn2 N4 O10
• SMILES: [Mn]123(OC(=O)c4c5ccccc5cc5ccccc45)([O]=C(O[Mn]4([O]=C(O1)c1c5ccccc5cc5ccccc15)(OC(=O)c1c5ccccc5cc5ccccc15)([OH2]2)[n]1ccccc1c1[n]4cccc1)c1c2ccccc2cc2ccccc12)[n]1ccccc1c1[n]3cccc1.OCC
• Title of publication: Reactivity of 9-anthracenecarboxylate in the presence of Mn(II) and Mn(III) ions: Biomimetic aerobic oxidative decarboxylation catalysed by a manganese(III) 2,2′-bipyridine complex
• Authors of publication: Turquet, François-Xavier; Garcia-Cirera, Beltzane; Albela, Belén; Bonneviot, Laurent; Font-Bardia, Mercè; Corbella, Montserrat
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 513
• Pages of publication: 119949
• a: 16.141 ± 0.0007 Å
• b: 17.5745 ± 0.0008 Å
• c: 24.6954 ± 0.0009 Å
• α: 108.768 ± 0.002°
• β: 91.291 ± 0.002°
• γ: 90.413 ± 0.002°
• Cell volume: 6630.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No