Information card for entry 4324174

Structure parameters

• Formula: C20 H20 Cu2 N4 O14 P4
• Calculated formula: C20 H20 Cu2 N4 O14 P4
• SMILES: c1cccc2c3cccc[n]3[Cu]34([n]12)[O]=P(O[Cu]12([n]5ccccc5c5cccc[n]15)[O]=P(O4)(O)OP(=O)(O2)O)(O)OP(=O)(O3)O
• Title of publication: Pyrophosphate-Mediated Magnetic Interactions in Cu(II) Coordination Complexes
• Authors of publication: Nadia Marino; Oluwatayo. F. Ikotun; Miguel Julve; Francesc Lloret; Juan Cano; Robert P. Doyle
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 378 - 389
• a: 8.7298 ± 0.0009 Å
• b: 9.0086 ± 0.0009 Å
• c: 10.0823 ± 0.001 Å
• α: 110.133 ± 0.002°
• β: 110.318 ± 0.002°
• γ: 98.579 ± 0.002°
• Cell volume: 664.83 ± 0.12 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No