Information card for entry 2012873

Structure parameters

• Common name: melaminium phosphate hydrate
• Chemical name: hexakis(2,4,6-triamino-1,3,5-triazin-1-ium) tetrakis(dihydrogenphosphate) monohydrogenphosphate tetrahydrate
• Formula: C18 H59 N36 O24 P5
• Calculated formula: C18 H59 N36 O24 P5
• SMILES: P(=O)(O)([O-])[O-].P(=O)(O)(O)[O-].P(=O)(O)(O)[O-].P(=O)(O)(O)[O-].P(=O)(O)(O)[O-].[nH+]1c(nc(nc1N)N)N.[nH+]1c(nc(nc1N)N)N.[nH+]1c(nc(nc1N)N)N.[nH+]1c(nc(nc1N)N)N.[nH+]1c(nc(nc1N)N)N.[nH+]1c(nc(nc1N)N)N.O.O.O.O
• Title of publication: Hexakis(melaminium) tetrakis(dihydrogenphosphate) monohydrogenphosphate tetrahydrate
• Authors of publication: Janczak, Jan; Perpétuo, Genivaldo Julio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o455 - o459
• a: 11.341 ± 0.002 Å
• b: 20.965 ± 0.004 Å
• c: 12.334 ± 0.002 Å
• α: 90°
• β: 117.8 ± 0.03°
• γ: 90°
• Cell volume: 2594.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes