Information card for entry 4115070

Structure parameters

• Chemical name: Mn(h1-OClO3)2(phen)2
• Formula: C24 H16 Cl2 Mn N4 O8
• Calculated formula: C24 H16 Cl2 Mn N4 O8
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Mn]14([n]2cccc3ccc4ccc[n]1c4c23)(OCl(=O)(=O)=O)OCl(=O)(=O)=O
• Title of publication: Hydrocarbon Oxidation by Bis-μ-oxo Manganese Dimers: Electron Transfer, Hydride Transfer, and Hydrogen Atom Transfer Mechanisms
• Authors of publication: Anna S. Larsen; Kun Wang; Mark A. Lockwood; Gordon L. Rice; Tae-Jin Won; Scott Lovell; Martin Sadílek; František Tureček; James M. Mayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10112 - 10123
• a: 13.394 ± 0.0004 Å
• b: 9.2276 ± 0.0004 Å
• c: 19.3499 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2391.54 ± 0.16 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 161 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No