Information card for entry 4504591

Structure parameters

• Common name: 1,4-diamino-1,2,4-triazolium chloride
• Formula: C2 H6 Cl N5
• Calculated formula: C2 H6 Cl N5
• SMILES: [Cl-].n1(nc[n+](N)c1)N
• Title of publication: Lattice Architecture and Hydrogen-Bonding Networks ofN-Aminoazolium andN,N‘-Diaminoazolium Chlorides
• Authors of publication: Laus, G.; Kahlenberg, V.; Többens, D. M.; Jetti, R. K. R.; Griesser, U. J.; Schütz, J.; Kristeva, E.; Wurst, K.; Schottenberger, H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 404
• a: 5.6109 ± 0.0005 Å
• b: 6.778 ± 0.0009 Å
• c: 16.3497 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 621.79 ± 0.1 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No