Information card for entry 2238828

Structure parameters

• Chemical name: Bis(2,4,6-triamino-1,3,5-triazin-1-ium) 2-[bis(carboxylatomethyl)azaniumyl]acetate trihydrate
• Formula: C12 H27 N13 O9
• Calculated formula: C12 H27 N13 O9
• SMILES: c1(nc([nH+]c(n1)N)N)N.c1(nc([nH+]c(n1)N)N)N.[NH+](CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].O.O.O
• Title of publication: Bis(2,4,6-triamino-1,3,5-triazin-1-ium) 2-[bis(carboxylatomethyl)azaniumyl]acetate trihydrate
• Authors of publication: Hoxha, Kreshnik; Prior, Timothy J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1674 - o1675
• a: 6.7117 ± 0.0011 Å
• b: 12.1495 ± 0.0019 Å
• c: 13.102 ± 0.003 Å
• α: 82.714 ± 0.015°
• β: 89.252 ± 0.016°
• γ: 83.238 ± 0.013°
• Cell volume: 1052.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2137
• Weighted residual factors for all reflections included in the refinement: 0.2435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No