Information card for entry 1509140

Structure parameters

• Formula: C20 H36 Cl2 Cu N12 O8
• Calculated formula: C20 H36 Cl2 Cu N12 O8
• SMILES: [Cu]12([NH2]CCC[NH2]1)[NH2]CCC[NH2]2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].n1n2c(cc(nc2nc1)C)C.n1n2c(cc(nc2nc1)C)C
• 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: Caballero, Ana B.; Rodríquez-Diéguez, Antonio; Quirós, Miguel; Lezama, Luis; Salas, Juan M.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2011
• Journal volume: 378
• Pages of publication: 194 - 201
• a: 8.0816 ± 0.0005 Å
• b: 8.2729 ± 0.0005 Å
• c: 12.4711 ± 0.0008 Å
• α: 94.457 ± 0.001°
• β: 99.007 ± 0.001°
• γ: 111.19 ± 0.001°
• Cell volume: 759.63 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No