Information card for entry 2016259

Structure parameters

• Chemical name: 2,4-diamino-6-methyl-1,3,5-triazin-1-ium chloride 2,4-diamino-6-methyl-1,3,5-triazine monohydrate
• Formula: C8 H17 Cl N10 O
• Calculated formula: C8 H17 Cl N10 O
• SMILES: n1c(nc(nc1C)N)N.[nH+]1c(nc(nc1C)N)N.[Cl-].O
• Title of publication: Hydrogen-bonded supramolecular motifs in the 1:1 monohydrated molecular adduct of acetoguanaminium chloride with acetoguanamine and in 2,4,6-triaminopyrimidinediium dichloride dihydrate
• Authors of publication: Gustavo Portalone; Marcello Colapietro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o655 - o658
• a: 7.3808 ± 0.0009 Å
• b: 9.4538 ± 0.001 Å
• c: 10.3942 ± 0.0009 Å
• α: 90.971 ± 0.012°
• β: 101.554 ± 0.014°
• γ: 104.252 ± 0.016°
• Cell volume: 687.03 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.710689 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes