Information card for entry 4324440

Structure parameters

• Common name: copperphosphonate
• Formula: C79 H99 Cu4 N4 O11 P2
• Calculated formula: C79 H99 Cu4 N4 O11 P2
• SMILES: Cc1c(C)cc2C=[N]3[Cu]4([O]5C(C3)C[N]3=Cc6c(cc(C)c(C)c6)O[Cu]53[O]=P(c3c(C(C)C)cc(C(C)C)cc3C(C)C)(O4)OP3(c4c(C(C)C)cc(cc4C(C)C)C(C)C)=[O][Cu]45Oc6c(C=[N]4CC4C[N]7[Cu]([O]54)(Oc4cc(c(C)cc4C=7)C)O3)cc(c(c6)C)C)Oc2c1.Cc1ccccc1
• Title of publication: Rational Assembly of Soluble Copper(II) Phosphonates: Synthesis, Structure and Magnetism of Molecular Tetranuclear Copper(II) Phosphonates
• Authors of publication: Vadapalli Chandrasekhar; Tapas Senapati; Atanu Dey; E. Carolina Sañudo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1420 - 1428
• a: 15.806 ± 0.005 Å
• b: 16.854 ± 0.005 Å
• c: 17.237 ± 0.005 Å
• α: 68.379 ± 0.005°
• β: 86.815 ± 0.005°
• γ: 64.47 ± 0.005°
• Cell volume: 3823 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0807
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No