Information card for entry 4301453

Structure parameters

• Common name: Ammonium 4,5-dicyano-1,2,3-triazole
• Chemical name: Ammonium 4,5-dicyano-1,2,3-triazole
• Formula: C4 H4 N6
• Calculated formula: C4 H4 N6
• SMILES: C(#N)c1n[n-]nc1C#N.[NH4+]
• 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: 6.5646 ± 0.0013 Å
• b: 7.5707 ± 0.0016 Å
• c: 13.303 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 661.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No