Information card for entry 2243763

Structure parameters

• Chemical name: Poly[diaquadi-μ-hydroxido-tetrakis(μ-pyridine-3-carboxylato <i>N</i>-oxide)tricopper(II)]
• Formula: C24 H22 Cu3 N4 O16
• Calculated formula: C24 H22 Cu3 N4 O16
• SMILES: [Cu]1(OC(=O)c2cn(=O)ccc2)([OH][Cu]2(OC(=[O][Cu](OC(=O)c3cn(=O)ccc3)([OH]2)[OH2])c2cn(=O)ccc2)OC(=[O]1)c1cn(=O)ccc1)[OH2]
• Title of publication: A redetermination of the structure and Hirshfeld surface analysis of poly[diaquadi-μ-hydroxido-tetrakis(μ-nicotinato <i>N</i>-oxide)tricopper(II)]
• Authors of publication: Mirzaei, Masoud; Bazargan, Maryam; Ebtehaj, Pouria; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• Pages of publication: 309 - 313
• a: 7.8669 ± 0.0017 Å
• b: 9.71 ± 0.002 Å
• c: 10.424 ± 0.002 Å
• α: 97.016 ± 0.003°
• β: 110.701 ± 0.003°
• γ: 109.049 ± 0.003°
• Cell volume: 678.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes