Information card for entry 1511775

Structure parameters

• Chemical name: catena((μ~3~-4,5,6,7-Tetrahydro-5,7-dioxo-[1,2,4]triazolo-[1,5-a]pyrimidinato) -(μ~2~-aqua)-sodium monohydrate)
• Formula: C5 H7 N4 Na O4
• Calculated formula: C5 N4 Na O4
• SMILES: c1nn3c(cc(=O)nc3[nH]1)[O-].[Na+].O.O
• Title of publication: 4,5,6,7-Tetrahydro-5,7-dioxo-[1,2,4]triazolo-[1,5-a]pyrimidine: Characterisation and Theoretical Study
• Authors of publication: Sonia Orihuela; M. Purificación Sánchez; Miguel Quirós; José Molina; René Faure
• Journal of publication: Journal of Molecular Structure
• Year of publication: 1997
• Journal volume: 415
• Pages of publication: 285 - 292
• a: 7.239 ± 0.001 Å
• b: 15.209 ± 0.003 Å
• c: 7.56 ± 0.001 Å
• α: 90°
• β: 98.89 ± 0.01°
• γ: 90°
• Cell volume: 822.3 ± 0.2 ų
• Ambient diffraction temperature: 298 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 significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No