Information card for entry 3500121

Structure parameters

• Chemical name: 7-chloro-5-methyl-1,2,4-triazolo-[1,5-a]pyrimidine
• Formula: C6 H5 Cl N4
• Calculated formula: C6 H5 Cl N4
• Authors of publication: José Manuel Méndez-Arriaga; Miguel Quirós
• Journal of publication: Personal communication to COD
• Year of publication: 2022
• a: 8.3768 ± 0.0005 Å
• b: 12.0691 ± 0.0008 Å
• c: 6.8173 ± 0.0004 Å
• α: 90°
• β: 91.318 ± 0.003°
• γ: 90°
• Cell volume: 689.05 ± 0.07 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: 0.0373
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes