Information card for entry 1100165

Structure parameters

• Chemical name: Diaqua bis(4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidine-7-one-N3)zinc(II) tetrah
• Formula: C10 H18 N8 O8 Zn
• Calculated formula: C10 H18 N8 O8 Zn
• SMILES: [Zn](n1cnn2c1nccc2=O)(n1cnn2c1nccc2=O)([OH2])([OH2])([OH2])[OH2].O.O
• Authors of publication: Mohammad Abul-Haj; Miguel Quiros; Juan M. Salas
• Journal of publication: Polyhedron
• Year of publication: 2004
• Journal volume: 23
• Pages of publication: 743 - 747
• a: 7.543 ± 0.0008 Å
• b: 13.1384 ± 0.0012 Å
• c: 17.2599 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1710.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1402
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2186
• Weighted residual factors for all reflections included in the refinement: 0.276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No