Information card for entry 2300004

Structure parameters

• Chemical name: 5-nitro-2,4-dihydro-3H-1,2,4,-triazol-3-one
• Formula: C2 H2 N4 O3
• Calculated formula: C2 H2 N4 O3
• SMILES: [nH]1nc([nH]c1=O)N(=O)=O
• Title of publication: Energetic materials: variable-temperature crystal structure of β-NTO
• Authors of publication: Bolotina, Nadezhda B.; Zhurova, Elizabeth; Pinkerton, A. Alan
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2003
• Journal volume: 36
• Journal issue: 2
• Pages of publication: 280 - 285
• a: 9.3129 ± 0.0004 Å
• b: 5.4458 ± 0.0002 Å
• c: 9.0261 ± 0.0003 Å
• α: 90°
• β: 101.464 ± 0.001°
• γ: 90°
• Cell volume: 448.64 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0412
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.0931
• Goodness-of-fit parameter for all reflections: 1.104
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes