Information card for entry 2022318

Structure parameters

• Chemical name: Chlorido{1,1'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]bis(propan-2-ol)}manganese(II) chloride monohydrate
• Formula: C13 H23 Cl2 Mn N3 O4
• Calculated formula: C13 H23 Cl2 Mn N3 O4
• SMILES: [Mn]1234([OH][C@H](C)C[N]1=Cc1cccc([n]21)C=[N]3C[C@@H]([OH]4)C)(Cl)[OH2].[Cl-].O
• 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: 10.9211 ± 0.0008 Å
• b: 12.0382 ± 0.0009 Å
• c: 15.3331 ± 0.0011 Å
• α: 90°
• β: 109.83 ± 0.001°
• γ: 90°
• Cell volume: 1896.3 ± 0.2 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: 0.0579
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes