Information card for entry 7020053

Structure parameters

• Formula: C14 H14 Cu N10 O7
• Calculated formula: C14 H14 Cu N10 O7
• SMILES: c1cc[n]2n1c1[n](cccn1)[Cu]12([n]2cccn2c2[n]1cccn2)[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: 20.563 ± 0.003 Å
• b: 7.157 ± 0.004 Å
• c: 18.26 ± 0.003 Å
• α: 90°
• β: 135.21 ± 0.03°
• γ: 90°
• Cell volume: 1893.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No