Information card for entry 4302551

Structure parameters

• Common name: copperphosphonate
• Formula: C104 H122 Cl4 Cu6 N22 O36 P4
• Calculated formula: C104 H122 Cl4 Cu6 N22 O36 P4
• SMILES: c1cccc2[n]1[Cu]13([n]4c(cccc4)N2)[O]=P2(O[Cu]4([n]5ccccc5Nc5[n]4cccc5)([O]=P(O1)(C1CCCC1)O[Cu]1([n]4c(Nc5[n]1cccc5)cccc4)(O2)[OH2])[n]1ccc(c2cc[n](cc2)[Cu]24([n]5ccccc5Nc5cccc[n]25)[O]=P2(O[Cu]5([n]6ccccc6Nc6[n]5cccc6)([O]=P(O4)(O[Cu]4([n]5c(Nc6[n]4cccc6)cccc5)(O2)[OH2])C2CCCC2)[n]2ccc(c4cc[n]3cc4)cc2)C2CCCC2)cc1)C1CCCC1.[O-]Cl(=O)(=O)=O.CO.CO.Cl(=O)(=O)(=O)[O-].O.[O-]Cl(=O)(=O)=O.CO.CO.Cl(=O)(=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: 13.6524 ± 0.0009 Å
• b: 13.7179 ± 0.0009 Å
• c: 18.6199 ± 0.0012 Å
• α: 70.448 ± 0.001°
• β: 87.001 ± 0.001°
• γ: 65.741 ± 0.001°
• Cell volume: 2981.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No