Information card for entry 4101976

Structure parameters

• Formula: C21 H29 Cl2 Mn N5 O8
• Calculated formula: C21 H29 Cl2 Mn N5 O8
• SMILES: [Mn]123([n]4c(cccc4C[N]41CCC[N]2(Cc1[n]3c(ccc1)C)CC4)C)(OCl(=O)(=O)=O)[N]#CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: A Series of Peroxomanganese(III) Complexes Supported by Tetradentate Aminopyridyl Ligands: Detailed Spectroscopic and Computational Studies
• Authors of publication: Robert A. Geiger; Swarup Chattopadhyay; Victor W. Day; Timothy A. Jackson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 2821 - 2831
• a: 18.169 ± 0.002 Å
• b: 9.8793 ± 0.0013 Å
• c: 14.5449 ± 0.0019 Å
• α: 90°
• β: 104.277 ± 0.002°
• γ: 90°
• Cell volume: 2530.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No