Information card for entry 7247097

Structure parameters

• Formula: C7 H6 N8 O6
• Calculated formula: C7 H6 N8 O6
• SMILES: O=N(=O)c1n(nc(c1N(=O)=O)c1nc(nn1C)N(=O)=O)C
• Title of publication: Regioisomeric N–C functionalization of an asymmetric N-rich framework: a promising pathway to heat-resistant energetic materials
• Authors of publication: Su, Dongshuai; Cai, Jinxiong; Yin, Ping; Pang, Siping
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 34
• Pages of publication: 4902 - 4906
• a: 8.638 ± 0.01 Å
• b: 17.1 ± 0.02 Å
• c: 8.705 ± 0.01 Å
• α: 90°
• β: 111.112 ± 0.014°
• γ: 90°
• Cell volume: 1200 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.164
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No