Information card for entry 1500013

Structure parameters

• Formula: C22 H20 Cl2 Cu N10 O10
• Calculated formula: C22 H20 Cl2 Cu N10 O10
• SMILES: [Cu]1([n]2cccc3ccc4c([n]1ccc4)c23)([n]1cn[n]2c1nccc2)([n]1cn[n]2c1nccc2)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=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: 9.5677 ± 0.0005 Å
• b: 12.4114 ± 0.0006 Å
• c: 13.3517 ± 0.0006 Å
• α: 75.465 ± 0.001°
• β: 71.674 ± 0.001°
• γ: 78.059 ± 0.001°
• Cell volume: 1442.71 ± 0.12 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: 0.0321
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No