Information card for entry 2232462

Structure parameters

• Chemical name: Bis(7-amino-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-4-ium) bis(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cuprate(II) dihydrate
• Formula: C14 H16 Cu N10 O10
• Calculated formula: C14 H16 Cu N10 O10
• SMILES: C1(=O)O[Cu]2(OC(=O)C(=O)O2)OC1=O.c1n[n+]2c(n1)[nH]ccc2N.O.c1n[n+]2c(n1)[nH]ccc2N.O
• Title of publication: Bis(7-amino-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-4-ium) bis(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cuprate(II) dihydrate
• Authors of publication: Caballero, Ana B.; Castillo, Óscar; Rodríguez-Diéguez, Antonio; Salas, Juan M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1531 - m1532
• a: 3.6599 ± 0.0002 Å
• b: 24.1977 ± 0.001 Å
• c: 11.1963 ± 0.0005 Å
• α: 90°
• β: 92.344 ± 0.004°
• γ: 90°
• Cell volume: 990.73 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes