Information card for entry 4301451

Structure parameters

• Common name: 4,5-Dicyano-2H-1,2,3triazole
• Chemical name: 4,5-Dicyano-2H-1,2,3triazole?
• Formula: C4 H N5
• Calculated formula: C4 H N5
• SMILES: n1[nH]nc(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: 6.0162 ± 0.0006 Å
• b: 11.2171 ± 0.001 Å
• c: 7.5625 ± 0.0007 Å
• α: 90°
• β: 94.214 ± 0.008°
• γ: 90°
• Cell volume: 508.97 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No