Information card for entry 4337241

Structure parameters

• Formula: C36 H36 Mn N6
• Calculated formula: C36 H36 Mn N6
• SMILES: [Mn]123([n]4ccc(cc4c4cc(cc[n]14)C)C)([n]1ccc(cc1c1cc(cc[n]21)C)C)[n]1ccc(cc1c1cc(cc[n]31)C)C
• 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: 19.4 ± 0.003 Å
• b: 14.171 ± 0.002 Å
• c: 30.796 ± 0.004 Å
• α: 90°
• β: 94.807 ± 0.003°
• γ: 90°
• Cell volume: 8437 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No