Information card for entry 4302547

Structure parameters

• Common name: Copperphosphonate
• Formula: C54 H70 Cl4 Cu4 N12 O10 P2
• Calculated formula: C54 H70 Cl4 Cu4 N12 O10 P2
• SMILES: C1CCC(C1)P12=[O][Cu]34([n]5c(Nc6[n]3cccc6)cccc5)[O](P3(C5CCCC5)=[O][Cu]56([n]7ccccc7Nc7[n]6cccc7)[O]1[Cu]1([n]6ccccc6Nc6[n]1cccc6)(O3)[Cl]5)[Cu]1([n]3ccccc3Nc3[n]1cccc3)(O2)[Cl]4.OC.OC.[Cl-].OC.OC.[Cl-]
• 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: 9.736 ± 0.005 Å
• b: 12.313 ± 0.005 Å
• c: 14.588 ± 0.005 Å
• α: 103.858 ± 0.005°
• β: 105.855 ± 0.005°
• γ: 95.954 ± 0.005°
• Cell volume: 1606.3 ± 1.2 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: 0.1196
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No