Information card for entry 1500018

Structure parameters

• Formula: C25 H29 Cl3 Cu2 N20 O17
• Calculated formula: C25 H29 Cl3 Cu2 N20 O17
• SMILES: [Cu]1([OH][Cu]([n]2c3[n]1cnn3ccc2)([n]1cnn2c1nccc2)([n]1cnn2c1nccc2)([OH2])[OH2])([n]1cnn2c1nccc2)([n]1cnn2c1nccc2)[OH2].O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Copper(II) complexes with 1,2,4-triazolo[1,5-a]pyrimidine and its 5,7-dimethyl derivative
• Authors of publication: Carmen R. Maldonado; Miguel Quirós; Juan M. Salas
• Journal of publication: Polyhedron
• Year of publication: 2008
• Journal volume: 27
• Pages of publication: 2779 - 2784
• a: 13.2076 ± 0.0007 Å
• b: 22.2625 ± 0.001 Å
• c: 14.1257 ± 0.0007 Å
• α: 90°
• β: 102.797 ± 0.001°
• γ: 90°
• Cell volume: 4050.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No