Information card for entry 7020052

Structure parameters

• Formula: C14 H16 Cu N10 O8
• Calculated formula: C14 H16 Cu N10 O8
• SMILES: c1cc[n]2[Cu]3([n]4cccn4c4nccc[n]34)([n]3c(nccc3)n12)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Synthesis, X-ray characterization and computational studies of Cu(ii) complexes of N-pyrazolyl pyrimidine.
• Authors of publication: Cañellas, Pablo; Bauzá, Antonio; García-Raso, Angel; Fiol, Juan J.; Deyà, Pere M; Molins, Elies; Mata, Ignasi; Frontera, Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 36
• Pages of publication: 11161 - 11169
• a: 8.161 ± 0.002 Å
• b: 10.756 ± 0.004 Å
• c: 11.284 ± 0.005 Å
• α: 90°
• β: 93.29 ± 0.04°
• γ: 90°
• Cell volume: 988.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No