Information card for entry 7123057

Structure parameters

• Formula: C4 H6 N6 O5
• Calculated formula: C4 H6 N6 O5
• Title of publication: Revisiting the Reactive Chemistry of FOX-7: Cyclization of FOX-7 Affords Fused-Ring Polynitro Compounds
• Authors of publication: Yan, Chao; Qi, Xiujuan; Wang, Kangcai; Jin, Yunhe; Cheng, Guangbin; Liu, Tianlin; Yang, Hongwei; Zhang, Qinghua
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.155 ± 0.002 Å
• b: 7.2579 ± 0.0017 Å
• c: 23.291 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1547.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0856
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No