Information card for entry 4106586

Structure parameters

• Common name: michael039
• Chemical name: michael039
• Formula: C66 H73 B Mn N5 O3 S
• Calculated formula: C66 H73 B Mn N5 O3 S
• SMILES: CC1(C)C(C)=[N]2CC[N]34Cc5ccc6ccccc6[n]5[Mn]24([n]2c(C3)ccc3ccccc23)(OOC(C)(C)c2ccccc2)S1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.CCOCC
• Title of publication: Structural and Spectroscopic Characterization of Metastable Thiolate-Ligated Manganese(III)-Alkylperoxo Species
• Authors of publication: Michael K. Coggins; Julie A. Kovacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12470 - 12473
• a: 15.098 ± 0.005 Å
• b: 20.289 ± 0.007 Å
• c: 20.645 ± 0.007 Å
• α: 69.84 ± 0.02°
• β: 83.47 ± 0.02°
• γ: 78.29 ± 0.02°
• Cell volume: 5806 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.4381
• Residual factor for significantly intense reflections: 0.162
• Weighted residual factors for significantly intense reflections: 0.3001
• Weighted residual factors for all reflections included in the refinement: 0.4441
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No