Information card for entry 2242531

Structure parameters

• Chemical name: 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate
• Formula: C6 H10 Cl3 N5 O3
• Calculated formula: C6 H10 Cl3 N5 O3
• SMILES: ClC(Cl)(Cl)C(=O)[O-].n1c(N)nc(N)[nH+]c1C.O
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate
• Authors of publication: Sangeetha, Ramalingam; Balasubramani, Kasthuri; Thanigaimani, Kaliyaperumal; Jose Kavitha, Savaridasson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 944 - 948
• a: 21.7056 ± 0.0018 Å
• b: 11.9074 ± 0.0009 Å
• c: 10.9562 ± 0.0006 Å
• α: 90°
• β: 119.084 ± 0.005°
• γ: 90°
• Cell volume: 2474.7 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes