Information card for entry 4504592

Structure parameters

• Common name: 1,3-diaminoimidazolium chloride
• Formula: C3 H7 Cl N4
• Calculated formula: C3 H7 Cl N4
• SMILES: c1n(cc[n+]1N)N.[Cl-]
• 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: 4.6613 ± 0.0002 Å
• b: 16.2967 ± 0.0004 Å
• c: 7.8232 ± 0.0005 Å
• α: 90°
• β: 98.524 ± 0.003°
• γ: 90°
• Cell volume: 587.72 ± 0.05 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No