Information card for entry 2242552

Structure parameters

• Chemical name: Tetraaqua[<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)pyridine-2,6-dicarboxamide]sulfatomanganese(II) dihydrate
• Formula: C17 H25 Mn N5 O12 S
• Calculated formula: C17 H25 Mn N5 O12 S
• SMILES: c1cc(C(=O)Nc2cc[n](cc2)[Mn]([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)[O-])nc(c1)C(=O)Nc1ccncc1.O.O
• Title of publication: Two <i>N</i>,<i>N</i>'-bis(pyridin-4-yl)pyridine-2,6-dicarboxamide coordination compounds
• Authors of publication: Guo, Yue-Xin; Ma, Hong-Cui; Bo, Ren; Zhao, Ning; Zhao, Li-Gang; Li, Jin-Peng; Hou, Hong-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• Pages of publication: 1049 - 1053
• a: 8.9333 ± 0.0018 Å
• b: 8.9998 ± 0.0018 Å
• c: 15.949 ± 0.003 Å
• α: 78.92 ± 0.03°
• β: 81.04 ± 0.03°
• γ: 68.43 ± 0.03°
• Cell volume: 1165.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes