Information card for entry 7711743

Structure parameters

• Formula: C4 H3 N7 O3
• Calculated formula: C4 H3 N7 O3
• 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: 13.2552 ± 0.0015 Å
• b: 6.7087 ± 0.0008 Å
• c: 7.6337 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 678.83 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No