Information card for entry 2015414

Structure parameters

• Chemical name: 2,4,6-triamino-1,3,5-triazin-1,3-dium bis(trichloroacetate) dihydrate
• Formula: C7 H12 Cl6 N6 O6
• Calculated formula: C7 H12 Cl6 N6 O6
• SMILES: C(=O)(C(Cl)(Cl)Cl)[O-].c1([nH+]c(nc([nH+]1)N)N)N.O.C(=O)(C(Cl)(Cl)Cl)[O-].O
• Title of publication: Two crystals of doubly protonated melaminium salts: melaminium bis(trifluoroacetate) trihydrate and melaminium bis(trichloroacetate) dihydrate
• Authors of publication: Genivaldo Júlio Perpétuo; Jan Janczak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o372 - o375
• a: 17.865 ± 0.003 Å
• b: 8.465 ± 0.002 Å
• c: 6.117 ± 0.001 Å
• α: 90°
• β: 100.22 ± 0.01°
• γ: 90°
• Cell volume: 910.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No