Information card for entry 7001818

Structure parameters

• Formula: C19 H23 Cl2 Mn N7 O10
• Calculated formula: C19 H23 Cl2 Mn N7 O10
• SMILES: [n]12[Mn]345([OH2])([N](=C(c1cccc2C(=[N]3Nc1cccc[n]51)C)C)Nc1cccc[n]41)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 10.9947 ± 0.0006 Å
• b: 31.38 ± 0.004 Å
• c: 7.9492 ± 0.0006 Å
• α: 90°
• β: 108.613 ± 0.005°
• γ: 90°
• Cell volume: 2599.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No