Information card for entry 7240658

Structure parameters

• Formula: C4 H6 N7 Na O2
• Calculated formula: C4 H6 N7 Na O2
• Title of publication: New nitrogen-rich heterocycle compound to build 3D energetic metal complexes
• Authors of publication: Yang, Xiaoming; Wang, Yanna; Zhang, Weijing; Yin, Yanli; Li, Zhimin; Zhang, Tonglai
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 8.0784 ± 0.0016 Å
• b: 7.1115 ± 0.0014 Å
• c: 13.838 ± 0.003 Å
• α: 90°
• β: 98.05 ± 0.03°
• γ: 90°
• Cell volume: 787.2 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No