Information card for entry 2213156

Structure parameters

• Chemical name: 2,4,6-triamino-1,3,5-triazin-1-ium chloride hemihydrate
• Formula: C3 H8 Cl N6 O0.5
• Calculated formula: C3 H8 Cl N6 O0.5
• SMILES: c1(N)nc(N)[nH+]c(N)n1.[Cl-].O
• Title of publication: An orthorhombic polymorph of melaminium chloride hemihydrate
• Authors of publication: Athikomrattanakul, Umporn; Promptmas, Chamras; Katterle, Martin; Schilde, Uwe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2154 - o2156
• a: 16.827 ± 0.003 Å
• b: 12.3 ± 0.002 Å
• c: 6.9898 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1446.7 ± 0.5 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes