Information card for entry 1544582

Structure parameters

• Chemical name: 4-Amino-5-tetradecylamino-4<i>H</i>-1,2,4-triazol-1-ium chloride
• Formula: C16 H34 Cl N5
• Calculated formula: C16 H34 Cl N5
• SMILES: [nH]1nc[n+](N)c1NCCCCCCCCCCCCCC.[Cl-]
• Title of publication: 4-Amino-5-tetradecylamino-4<i>H</i>-1,2,4-triazol-1-ium chloride
• Authors of publication: El Bakri, Youness; Harmaoui, Abdallah; Sebhaoui, Jihad; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161819
• a: 21.598 ± 0.0006 Å
• b: 7.0666 ± 0.0002 Å
• c: 13.3909 ± 0.0004 Å
• α: 90°
• β: 105.031 ± 0.002°
• γ: 90°
• Cell volume: 1973.85 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes