Information card for entry 7001817

Structure parameters

• Formula: C21 H29 Mn N7 O6
• Calculated formula: C21 H29 Mn N7 O6
• SMILES: [Mn]1234([n]5c(cccc5C(=O)N1Nc1[n]2cccc1)C(=O)N3Nc1[n]4cccc1)([OH]C)[OH]C.OC.OC
• Title of publication: Chelate electronic properties control the redox behaviour and superoxide reactivity of seven-coordinate manganese(II) complexes
• Authors of publication: Liu, Gao-Feng; Dürr, Katharina; Puchta, Ralph; Heinemann, Frank W.; van Eldik, Rudi; Ivanović-Burmazović, Ivana
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 32
• Pages of publication: 6292 - 6295
• a: 25.251 ± 0.002 Å
• b: 7.625 ± 0.0005 Å
• c: 27.574 ± 0.002 Å
• α: 90°
• β: 113.044 ± 0.005°
• γ: 90°
• Cell volume: 4885.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No