Information card for entry 4106585

Structure parameters

• Common name: michael037b
• Chemical name: michael037b
• Formula: C59 H68 B Mn N4 O3 S
• Calculated formula: C59 H68 B Mn N4 O3 S
• SMILES: C1(C)(C)C(C)=[N]2CC[N]34Cc5ccc6ccccc6[n]5[Mn]24([n]2c4c(ccc2C3)cccc4)(OOC(C)(C)C)S1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.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: 13.541 ± 0.003 Å
• b: 13.757 ± 0.004 Å
• c: 14.826 ± 0.004 Å
• α: 73.397 ± 0.014°
• β: 82.728 ± 0.013°
• γ: 76.658 ± 0.014°
• Cell volume: 2569.8 ± 1.2 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: 0.3733
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No