Information card for entry 7706458

Structure parameters

• Formula: C4 H6 N6 O3
• Calculated formula: C4 H6 N6 O3
• Title of publication: Mono-N-oxidation of heterocycle-fused pyrimidines.
• Authors of publication: Tang, Yongxing; Li, Kejia; Chinnam, Ajay Kumar; Staples, Richard J.; Shreeve, Jean'ne M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 2143 - 2148
• a: 14.9237 ± 0.0004 Å
• b: 14.9237 ± 0.0004 Å
• c: 7.6656 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1707.26 ± 0.09 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No