Information card for entry 1509250

Structure parameters

• Formula: C34 H26 Cl4 Cu2 N20 O16
• Calculated formula: C34 H26 Cl4 Cu2 N20 O16
• SMILES: [Cu]12([n]3cnn4cccnc34)([n]3ccc[n]4[Cu]5([n]6cnn7cccnc67)([n]6ccc[n]2c6c34)[n]2cccnc2c2nccc[n]52)[n]2cccnc2c2nccc[n]12.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: New Metal Complexes with 1,2,4-Triazolo[1,5-a]Pyrimidines and the Chelating Ligand 1,3-Propanediamine
• Authors of publication: Ana B. Caballero; Clotilde Marín; Inmaculada Ramírez-Macías; Antonio Rodríquez-Diéguez; Miguel Quirós; Juan M. Salas; Manuel Sanchéz-Moreno
• Journal of publication: Polyhedron
• Year of publication: 2012
• Journal volume: 33
• Pages of publication: 137 - 144
• a: 12.2871 ± 0.0008 Å
• b: 13.2034 ± 0.0008 Å
• c: 14.452 ± 0.0009 Å
• α: 90°
• β: 101.121 ± 0.001°
• γ: 90°
• Cell volume: 2300.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes