Information card for entry 4302546

Structure parameters

• Common name: copperphosphonate
• Formula: C41 H48 Cl2 Cu3 N6 O16 P2
• Calculated formula: C41 H48 Cl2 Cu3 N6 O16 P2
• SMILES: [Cu]12([n]3c(c4[n]2cccc4)cccc3)([O]=P2(O[Cu]3([n]4c(c5[n]3cccc5)cccc4)[O]=P(O1)(O[Cu]1(O2)([OH2])[n]2ccccc2c2[n]1cccc2)C1CCCC1)C1CCCC1)[OH]C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Tri-, Tetra-, and Hexanuclear Copper(II) Phosphonates Containing N-Donor Chelating Ligands: Synthesis, Structure, Magnetic Properties, and Nuclease Activity
• Authors of publication: Vadapalli Chandrasekhar; Tapas Senapati; E. Carolina Sañudo; R. Clérac
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6192 - 6204
• a: 11.277 ± 0.005 Å
• b: 21.956 ± 0.005 Å
• c: 19.038 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.683 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4616 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No