Information card for entry 4504590

Structure parameters

• Common name: 1,3-diamino-1,2,3-triazolium chloride
• Formula: C2 H6 Cl N5
• Calculated formula: C2 H6 Cl N5
• SMILES: [Cl-].n1(n[n+](cc1)N)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: 5.5395 ± 0.0012 Å
• b: 13.402 ± 0.003 Å
• c: 7.715 ± 0.001 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 572.76 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No