Information card for entry 1509143

Structure parameters

• Formula: C12 H26 Cl Cu N8 O5.5
• Calculated formula: C12 H25 Cl Cu N8 O5.5
• SMILES: [Cu]12(n3cnn4c3nc(C)cc4=O)([NH2]CCC[NH2]1)[NH2]CCC[NH2]2.Cl(=O)(=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: 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: 14.9583 ± 0.0009 Å
• b: 19.8392 ± 0.0012 Å
• c: 14.5068 ± 0.0009 Å
• α: 90°
• β: 107.401 ± 0.001°
• γ: 90°
• Cell volume: 4108 ± 0.4 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: 0.0839
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No