Information card for entry 7051603

Structure parameters

• Common name: 1-methyl-5-nitrotetrazole
• Chemical name: 1-methyl-5-nitrotetrazole
• Formula: C2 H3 N5 O2
• Calculated formula: C2 H3 N5 O2
• SMILES: O=N(=O)c1nnnn1C
• 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: 10.0578 ± 0.0004 Å
• b: 9.7055 ± 0.0004 Å
• c: 16.5331 ± 0.0006 Å
• α: 90°
• β: 101.701 ± 0.004°
• γ: 90°
• Cell volume: 1580.36 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1622
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.2102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No