Information card for entry 2230255

Structure parameters

• Chemical name: Aqua{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato- κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(formato-κ<i>O</i>)manganese(III) dihydrate
• Formula: C19 H25 Mn N2 O9
• Calculated formula: C19 H25 Mn N2 O9
• SMILES: [Mn]123(Oc4c(OC)cccc4C=[N]2CC[N]3=Cc2cccc(OC)c2O1)(OC=O)[OH2].O.O
• Title of publication: Aqua{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(formato-κ<i>O</i>)manganese(III) dihydrate
• Authors of publication: Lee, See Mun; Lo, Kong Mun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m746
• a: 11.567 ± 0.0002 Å
• b: 19.9312 ± 0.0003 Å
• c: 8.7701 ± 0.0001 Å
• α: 90°
• β: 96.859 ± 0.001°
• γ: 90°
• Cell volume: 2007.43 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0844
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes