Information card for entry 1509252

Structure parameters

• Formula: C22 H28 Cl2 Cu N12 O11
• Calculated formula: C22 H28 Cl2 Cu N12 O11
• SMILES: [Cu]1([n]2c(c3[n]1cccn3)nccc2)([n]1cnn2c1nc(C)cc2C)([n]1cnn2c1nc(C)cc2C)([OH2])[OH2].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: 12.2331 ± 0.0007 Å
• b: 18.6877 ± 0.0011 Å
• c: 14.1421 ± 0.0008 Å
• α: 90°
• β: 99.015 ± 0.001°
• γ: 90°
• Cell volume: 3193.1 ± 0.3 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: 0.0499
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes