Information card for entry 2022321

Structure parameters

• Chemical name: (Dimethylformamide){2,2'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]bis(butan-1-ol)}dithiocyanatomanganese(II) dimethylformamide monosolvate
• Formula: C23 H37 Mn N7 O4 S2
• Calculated formula: C23 H37 Mn N7 O4 S2
• SMILES: [Mn]12([N]([C@@H](CC)CO)=Cc3cccc([n]13)C=[N]2[C@H](CC)CO)(N=C=S)(N=C=S)[O]=CN(C)C.O=CN(C)C
• Title of publication: Manganese(II) complexes derived from acyclic ligands having flexible alcohol arms: structural chracterization and SOD and catalase mimetic studies
• Authors of publication: McKee, Vickie; Kose, Muhammet
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 100 - 110
• a: 14.9551 ± 0.0012 Å
• b: 11.0509 ± 0.0009 Å
• c: 18.4767 ± 0.0014 Å
• α: 90°
• β: 100.043 ± 0.001°
• γ: 90°
• Cell volume: 3006.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes