Information card for entry 3500126

Structure parameters

• Chemical name: 5-methyl-7-hydroxy-1,2,4-triazolo-[1,5-a]-pyrimidine mononydrate
• Formula: C6 H8 N4 O2
• Calculated formula: C6 H8 N4 O2
• Title of publication: 5-methyl-7-hydroxy-1,2,4-triazolo-[1,5-a]-pyrimidine mononydrate
• Authors of publication: José Manuel Méndez-Arriaga; Miguel Quirós
• Journal of publication: Personal communication to COD
• Year of publication: 2022
• a: 7.665 ± 0.007 Å
• b: 14.324 ± 0.013 Å
• c: 6.949 ± 0.006 Å
• α: 90°
• β: 92.975 ± 0.012°
• γ: 90°
• Cell volume: 761.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.2139
• Residual factor for significantly intense reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.2949
• Weighted residual factors for all reflections included in the refinement: 0.3351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes