Information card for entry 2011186

Structure parameters

• Common name: 3-Nitro-1,2,4-triazolyl-1-nitromethane
• Chemical name: 3-Nitro-1-nitromethyl-1H-1,2,4-triazole
• Formula: C3 H3 N5 O4
• Calculated formula: C3 H3 N5 O4
• SMILES: n1n(CN(=O)=O)cnc1N(=O)=O
• Title of publication: 3-Nitro-1-nitromethyl-1<i>H</i>-1,2,4-triazole
• Authors of publication: Vasiliev, Alexander D.; Astachov, Alexander M.; Golubtsova, Oksana A.; Kruglyakova, Ludmila A.; Stepanov, Rudolf S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 999 - 1000
• a: 6.6305 ± 0.0004 Å
• b: 9.2888 ± 0.0003 Å
• c: 10.9828 ± 0.0006 Å
• α: 90°
• β: 104.837 ± 0.005°
• γ: 90°
• Cell volume: 653.87 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.038
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54051 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes