Information card for entry 7231119

Structure parameters

• Chemical name: 3-Nitro-1,2,4-triazole
• Formula: C2 H2 N4 O2
• Calculated formula: C2 H2 N4 O2
• Title of publication: Polymorphism, phase transformation and energetic properties of 3-nitro-1,2,4-triazole
• Authors of publication: Zhang, Pengcheng; Zhao, Xiuxiu; Du, Yao; Gozin, Michael; Li, Shenghua; Pang, Siping
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 43
• Pages of publication: 24627
• a: 6.8413 ± 0.0003 Å
• b: 6.8413 ± 0.0003 Å
• c: 18.8196 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 880.82 ± 0.08 ų
• Cell temperature: 101.8 K
• Ambient diffraction temperature: 101.8 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No