Information card for entry 7713056

Structure parameters

• Formula: C36 H49 Mn N2 O4
• Calculated formula: C36 H49 Mn N2 O4
• SMILES: [Mn]123(Oc4c(N5C=3N(c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)C=C5)cc(cc4C(C)(C)C)C(C)(C)C)OC(=CC(=[O]2)C)C
• Title of publication: Manganese(III) complexes stabilized with N-heterocyclic carbene ligands for alcohol oxidation catalysis
• Authors of publication: Rigoni, Giacomo; Nylund, Pamela Viktoria Sofie; Albrecht, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.2841 ± 0.0003 Å
• b: 13.675 ± 0.0005 Å
• c: 14.2509 ± 0.0005 Å
• α: 62.126 ± 0.004°
• β: 80.257 ± 0.003°
• γ: 78.894 ± 0.003°
• Cell volume: 1731.21 ± 0.12 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0878
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No