Information card for entry 4301452

Structure parameters

• Common name: Sodium 4,5-Dicyano-1,2,3-triazolate
• Chemical name: Sodium 4,5-Dicyano-1,2,3-triazolate
• Formula: C4 H2 N5 Na O
• Calculated formula: C4 H2 N5 Na O
• SMILES: [Na+].O.[n-]1nnc(c1C#N)C#N
• Title of publication: Synthesis and Characterization of 4,5-Dicyano-2H-1,2,3-triazole and Its Sodium, Ammonium, and Guanidinium Salts
• Authors of publication: Margaret-Jane Crawford; Konstantin Karaghiosoff; Thomas M. Klapötke; Franz A. Martin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1731 - 1743
• a: 3.6767 ± 0.0006 Å
• b: 20.469 ± 0.004 Å
• c: 9.6223 ± 0.0013 Å
• α: 90°
• β: 97.355 ± 0.013°
• γ: 90°
• Cell volume: 718.2 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No