Information card for entry 7231120

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: 8.7895 ± 0.0006 Å
• b: 10.0707 ± 0.0008 Å
• c: 9.9645 ± 0.0005 Å
• α: 90°
• β: 107.082 ± 0.006°
• γ: 90°
• Cell volume: 843.11 ± 0.1 ų
• Cell temperature: 101.8 K
• Ambient diffraction temperature: 101.8 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: 0.0378
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No