Information card for entry 1500026

Structure parameters

• Chemical name: Hexaacua cadmium(II) 4,5,6,7-tetrahydro-4-methyl-5,7-dioxo- -1,2,3-triazolo-[4,5-d]-pyrimidinate
• Formula: C10 H20 Cd N10 O10
• Calculated formula: C10 H20 Cd N10 O10
• SMILES: [Cd]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O=C1N(C)c2nn[n-]c2C(=O)N1.O=C1N(C)c2nn[n-]c2C(=O)N1
• Authors of publication: Carmen R. Maldonado; Miguel Quirós; Juan M. Salas; Antonio Rodríguez-Diéguez
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2009
• Journal volume: 362
• Pages of publication: 1553 - 1558
• a: 6.811 ± 0.0008 Å
• b: 8.7316 ± 0.001 Å
• c: 8.9234 ± 0.001 Å
• α: 86.413 ± 0.002°
• β: 67.813 ± 0.002°
• γ: 87.315 ± 0.002°
• Cell volume: 490.27 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No