Information card for entry 4124212

Structure parameters

• Formula: C90.33 H82.5 Cl0.19 F4.86 Mn2 N11.16 O1.76 P0.81 S4
• Calculated formula: C90.334 H82.501 Cl0.189 F4.866 Mn2 N11.167 O1.756 P0.811 S4
• Title of publication: Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol.
• Authors of publication: Gennari, Marcello; Brazzolotto, Deborah; Pécaut, Jacques; Cherrier, Mickael V.; Pollock, Christopher J.; DeBeer, Serena; Retegan, Marius; Pantazis, Dimitrios A.; Neese, Frank; Rouzières, Mathieu; Clérac, Rodolphe; Duboc, Carole
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 26
• Pages of publication: 8644 - 8653
• a: 31.84 ± 0.004 Å
• b: 33.121 ± 0.008 Å
• c: 17.559 ± 0.009 Å
• α: 90°
• β: 91.04 ± 0.04°
• γ: 90°
• Cell volume: 18514 ± 11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0976
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.3107
• Weighted residual factors for all reflections included in the refinement: 0.3193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.53
• Diffraction radiation wavelength: 0.78471 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No