Information card for entry 7229925

Structure parameters

• Formula: C4 H6 N12 O2
• Calculated formula: C4 H6 N12 O2
• SMILES: [O-]n1nnnc1c1nnnn1O.Nc1[nH]nc[nH+]1
• Title of publication: Novel insensitive energetic-cocrystal-based BTO with good comprehensive properties
• Authors of publication: Tao, Jingjing; Jin, Bo; Chu, Shijin; Peng, Rufang; Shang, Yu; Tan, Bisheng
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 1784
• a: 7.891 ± 0.004 Å
• b: 7.425 ± 0.003 Å
• c: 8.722 ± 0.004 Å
• α: 90°
• β: 108.523 ± 0.005°
• γ: 90°
• Cell volume: 484.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No