Information card for entry 7015270

Structure parameters

• Formula: C12 H20 Cl2 Cu N8 O14
• Calculated formula: C12 H20 Cl2 Cu N8 O14
• SMILES: [Cu]([OH2])([OH2])([OH2])([n]1cnn2c1[nH]c(C)cc2=O)[n]1n2c(nc1)[nH]c(C)cc2=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Structural and magnetic properties of three novel complexes with the versatile ligand 5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one.
• Authors of publication: Caballero, Ana B.; Rodríguez-Diéguez, Antonio; Lezama, Luis; Barea, Elisa; Salas, Juan M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 19
• Pages of publication: 5180 - 5187
• a: 14.166 ± 0.005 Å
• b: 13.435 ± 0.005 Å
• c: 13.405 ± 0.005 Å
• α: 90°
• β: 102.357 ± 0.005°
• γ: 90°
• Cell volume: 2492.1 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No