Information card for entry 2012174

Structure parameters

• Chemical name: 5-Nitro-2-nitromethyl-2H-1,2,3,4-tetrazole
• Formula: C2 H2 N6 O4
• Calculated formula: C2 H2 N6 O4
• SMILES: n1(nc(nn1)N(=O)=O)CN(=O)=O
• Title of publication: 5-Nitro-2-nitromethyl-2<i>H</i>-1,2,3,4-tetrazole
• Authors of publication: Vasiliev, Alexander D.; Astachov, Alexander M.; Golubtsova, Oksana A.; Pekhotin, Konstantin V.; Rogozin, Mark V.; Kruglyakova, Ludmila A.; Stepanov, Rudolf S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1101 - 1102
• a: 9.213 ± 0.003 Å
• b: 7.761 ± 0.001 Å
• c: 10.18 ± 0.002 Å
• α: 90°
• β: 118.04 ± 0.02°
• γ: 90°
• Cell volume: 642.5 ± 0.3 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: 0.047
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes