Information card for entry 7711744

Structure parameters

• Formula: C4 H2 Cs N7 O3
• Calculated formula: C4 H2 Cs 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: 7.7221 ± 0.00014 Å
• b: 8.01862 ± 0.00017 Å
• c: 8.13576 ± 0.00019 Å
• α: 111.928 ± 0.002°
• β: 103.055 ± 0.0018°
• γ: 106.014 ± 0.0017°
• Cell volume: 417.51 ± 0.02 ų
• Cell temperature: 100 ± 0.18 K
• Ambient diffraction temperature: 100 ± 0.18 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No