Information card for entry 4119476

Structure parameters

• Common name: ben04
• Formula: C53 H68 B Mn N4 O3 S
• Calculated formula: C53 H68 B Mn N4 O3 S
• SMILES: C1(C)(C)C(C)=[N]2CC[N]34Cc5cccc(C)[n]5[Mn]24([n]2c(C3)cccc2C)(OOC(C)(C)C)S1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCOCC
• 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: 17.265 ± 0.002 Å
• b: 25.499 ± 0.003 Å
• c: 11.2048 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4932.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1826
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No