Information card for entry 7116766

Structure parameters

• Formula: C42 H59 F6 Mn N7 O7 S2
• Calculated formula: C42 H59 F6 Mn N7 O7 S2
• Title of publication: Exploring Mn-O bonding in the context of an electronically flexible secondary coordination sphere: synthesis of a Mn(III)-oxo
• Authors of publication: Yun Ji Park; Ellen M. Matson; Mark J. Nilges; Alison R. Fout
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5310
• a: 10.6932 ± 0.0011 Å
• b: 16.2784 ± 0.0017 Å
• c: 27.67 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4816.5 ± 0.9 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No