Information card for entry 7051604

Structure parameters

• Common name: 2H-5-Nitrotetrazole
• Chemical name: 2H-5-Nitrotetrazole
• Formula: C H N5 O2
• Calculated formula: C H N5 O2
• SMILES: [nH]1nnc(n1)N(=O)=O
• Title of publication: Neutral 5-nitrotetrazoles: easy initiation with low pollution
• Authors of publication: Klapötke, Thomas M.; Sabaté, Carles Miró; Stierstorfer, Jörg
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 136
• a: 5.3358 ± 0.0004 Å
• b: 9.4799 ± 0.0007 Å
• c: 8.319 ± 0.0008 Å
• α: 90°
• β: 106.989 ± 0.009°
• γ: 90°
• Cell volume: 402.44 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No