Information card for entry 7711745

Structure parameters

• Formula: C4 H6 N6 O6
• Calculated formula: C4 H6 N6 O6
• Title of publication: Effects of nitric acid concentration for nitration of fused [1,2,5]oxadiazolo[3,4-d]pyrimidine-5,7-diamine
• Authors of publication: Shreeve, Jean'ne M.; Chinnam, Ajay Kumar; Tang, Yongxing; Staples, Richard J.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.7205 ± 0.0002 Å
• b: 8.76982 ± 0.00017 Å
• c: 15.3669 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1714.28 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No