Information card for entry 2226628

Structure parameters

• Common name: Compound1
• Chemical name: Acetatoaqua{4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[(2- pyridylmethyl)iminodimethylene]diphenolato}manganese(III) ethanol solvate
• Formula: C40 H61 Mn N2 O6
• Calculated formula: C40 H61 Mn N2 O6
• SMILES: [Mn]123(Oc4c(C(C)(C)C)cc(C(C)(C)C)cc4C[N]2(Cc2[n]3cccc2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1)(OC(=O)C)[OH2].OCC
• Title of publication: Acetatoaqua{4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[(2-pyridylmethyl)iminodimethylene]diphenolato}manganese(III) ethanol solvate
• Authors of publication: Chard, Elliott; Dawe, Louise N.; Kozak, Christopher M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m771
• a: 16.505 ± 0.003 Å
• b: 10.831 ± 0.0016 Å
• c: 26.512 ± 0.005 Å
• α: 90°
• β: 118.798 ± 0.003°
• γ: 90°
• Cell volume: 4153.3 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes