Information card for entry 4119479

Structure parameters

• Common name: michael054
• Formula: C50 H60 B Mn N4 O2 S
• Calculated formula: C50 H60 B Mn N4 O2 S
• SMILES: CC1(C)C(C)=[N]2CCC[N]34Cc5cccc(C)[n]5[Mn]24([n]2c(C3)cccc2C)(OOC(C)(C)C)S1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Correlation Between Structural, Spectroscopic, and Reactivity Properties Within a Series of Structurally Analogous Metastable Manganese(III)-Alkylperoxo Complexes
• Authors of publication: Michael K. Coggins; Vlad Martin-Diaconescu; Serena DeBeer; Julie A. Kovacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4260 - 4272
• a: 9.542 ± 0.0007 Å
• b: 14.5846 ± 0.0011 Å
• c: 16.4547 ± 0.0013 Å
• α: 77.689 ± 0.004°
• β: 83.682 ± 0.004°
• γ: 78.144 ± 0.004°
• Cell volume: 2184.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1436
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No