Information card for entry 4337242

Structure parameters

• Formula: C46 H56 Li Mn N6 O4
• Calculated formula: C46 H56 Li Mn N6 O4
• Title of publication: Molecular and Electronic Structures of the Members of the Electron Transfer Series [Mn(bpy)3](n) (n = 2+, 1+, 0, 1-) and [Mn(tpy)2](m) (m = 4+, 3+, 2+, 1+, 0). An Experimental and Density Functional Theory Study.
• Authors of publication: Wang, Mei; England, Jason; Weyhermüller, Thomas; Wieghardt, Karl
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 2276 - 2287
• a: 12.841 ± 0.003 Å
• b: 17.827 ± 0.004 Å
• c: 18.182 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4162.2 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No