Information card for entry 2241552

Structure parameters

• Chemical name: 2,6-Diaminopyridin-1-ium chloride
• Formula: C5 H8 Cl N3
• Calculated formula: C5 H8 Cl N3
• SMILES: c1(cccc([nH+]1)N)N.[Cl-]
• Title of publication: Crystal structure of 2,6-diaminopyridinium chloride
• Authors of publication: Mastalir, Matthias; Schroffenegger, Martina; Stöger, Berthold; Weil, Matthias; Kirchner, Karl
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 331 - 333
• a: 10.8046 ± 0.001 Å
• b: 9.0459 ± 0.0009 Å
• c: 6.8108 ± 0.0007 Å
• α: 90°
• β: 96.71 ± 0.002°
• γ: 90°
• Cell volume: 661.11 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.0384
• Goodness-of-fit parameter for all reflections included in the refinement: 2.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes