Information card for entry 2016260

Structure parameters

• Chemical name: triaminopyrimidinediium dichloride dihydrate
• Formula: C4 H13 Cl2 N5 O2
• Calculated formula: C4 H13 Cl2 N5 O2
• SMILES: c1([nH+]c(cc([nH+]1)N)N)N.O.O.[Cl-].[Cl-]
• 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: 9.4045 ± 0.001 Å
• b: 8.6089 ± 0.0009 Å
• c: 13.742 ± 0.0012 Å
• α: 90°
• β: 107.742 ± 0.01°
• γ: 90°
• Cell volume: 1059.67 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.710689 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes