Information card for entry 7002162

Structure parameters

• Formula: C36 H39 Mn3 N6 O8
• Calculated formula: C36 H39 Mn3 N6 O8
• SMILES: [Mn]1234[O]5[Mn]6([n]7n1c(cc7C)c1ccccc1O2)(n1[n]([Mn]25([n]5n3c(cc5c3ccccc3O2)C)[OH]CC)c(cc1c1ccccc1O6)C)[O]=C(O4)C.OCC
• Title of publication: Manganese(iii) compounds with phenol–pyrazole based-ligands: impact of the co-ligand and the carboxylate ligand on the trinuclear core [Mn3(μ3-O)(phpzR)3(O2CR′)n]1−n
• Authors of publication: Viciano-Chumillas, Marta; Tanase, Stefania; Mutikainen, Ilpo; Turpeinen, Urho; Jos de Jongh, L.; Reedijk, Jan
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 36
• Pages of publication: 7445 - 7453
• a: 8.404 ± 0.0013 Å
• b: 11.5702 ± 0.0015 Å
• c: 18.427 ± 0.002 Å
• α: 98.205 ± 0.01°
• β: 91.345 ± 0.007°
• γ: 93.355 ± 0.011°
• Cell volume: 1769.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No