Information card for entry 4119678

Structure parameters

• Common name: Manganese(II) N4Py triflate
• Formula: C25 H21 F6 Mn N5 O6 S2
• Calculated formula: C25 H21 F6 Mn N5 O6 S2
• Title of publication: A Mononuclear Non-Heme Manganese(IV)-Oxo Complex Binding Redox-Inactive Metal Ions
• Authors of publication: Junying Chen; Yong-Min Lee; Katherine M. Davis; Xiujuan Wu; Mi Sook Seo; Kyung-Bin Cho; Heejung Yoon; Young Jun Park; Shunichi Fukuzumi; Yulia N. Pushkar; Wonwoo Nam
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6388 - 6391
• a: 10.0528 ± 0.0001 Å
• b: 10.0528 ± 0.0001 Å
• c: 28.2357 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2853.47 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No