Information card for entry 4301454

Structure parameters

• Common name: Guanidinium 4,5-dicyano-1,2,3-triazolate
• Chemical name: Guanidinium 4,5-dicyano-1,2,3-triazolate
• Formula: C5 H6 N8
• Calculated formula: C5 H6 N8
• SMILES: C(=[NH2+])(N)N.[n-]1nnc(C#N)c1C#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: 12.6 ± 0.0011 Å
• b: 17.1138 ± 0.0015 Å
• c: 12.0952 ± 0.0009 Å
• α: 90°
• β: 106.098 ± 0.007°
• γ: 90°
• Cell volume: 2505.9 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No