Information card for entry 1500015

Structure parameters

• Formula: C17 H14 Cu N8 O7
• Calculated formula: C17 H14 Cu N8 O7
• SMILES: [Cu]12([n]3cccc4ccc5c([n]1ccc5)c34)([n]1cnn3c1nccc3)(ON(=[O]2)=O)[OH2].N(=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: 14.8687 ± 0.0009 Å
• b: 7.347 ± 0.0005 Å
• c: 18.2668 ± 0.0011 Å
• α: 90°
• β: 95.563 ± 0.001°
• γ: 90°
• Cell volume: 1986.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No