Information card for entry 1101090

Structure parameters

• Formula: C5 H5 N4 O1.5
• Calculated formula: C5 H5 N4 O1.25
• SMILES: O=c1cc[nH]c2n1ncn2.O
• Title of publication: 5-Oxo and 7-oxo derivatives of [1,2,4]triazolo-[1,5-a]pyrimidine: characterization and theoretical study
• Authors of publication: Mohammad Abul Haj; Juan M. Salas; Miguel Quirós; José Molina; René Faure
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2000
• Journal volume: 519
• Pages of publication: 165 - 172
• a: 28.836 ± 0.003 Å
• b: 3.6902 ± 0.0002 Å
• c: 12.116 ± 0.001 Å
• α: 90°
• β: 109.763 ± 0.003°
• γ: 90°
• Cell volume: 1213.3 ± 0.5 ų
• Cell temperature: 253 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.037
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No