Information card for entry 7034469

Structure parameters

• Common name: NaDinitrocyanomethide
• Chemical name: sodium dinitrocyanomethide
• Formula: C2 H2 N3 Na O5
• Calculated formula: C2 H2 N3 Na O5
• SMILES: [C-](C#N)(N(=O)=O)N(=O)=O.[Na+].O
• Title of publication: 5-(Fluorodinitromethyl)-2H-tetrazole and its tetrazolates - Preparation and Characterization of New High Energy Compounds.
• Authors of publication: Haiges, Ralf; Christe, Karl O.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 10166 - 10176
• a: 7.5138 ± 0.0006 Å
• b: 8.1663 ± 0.0006 Å
• c: 19.9151 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1221.99 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No