Information card for entry 2018652

Structure parameters

• Common name: Melaminium (2-carboxyethyl)(phenyl)phosphinate monohydrate
• Chemical name: 2,4,6-Triamino-1,3,5-triazin-1-ium (2-carboxyethyl)(phenyl)phosphinate monohydrate
• Formula: C12 H19 N6 O5 P
• Calculated formula: C12 H19 N6 O5 P
• SMILES: P(=O)(c1ccccc1)(CCC(=O)O)[O-].n1c([nH+]c(nc1N)N)N.O
• Title of publication: Melaminium (2-carboxyethyl)(phenyl)phosphinate monohydrate
• Authors of publication: Xue, Jun; Zhao, Cui-Cui; Du, Zi-Yi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o355 - o358
• a: 7.228 ± 0.0001 Å
• b: 12.4251 ± 0.0002 Å
• c: 18.9837 ± 0.0003 Å
• α: 105.388 ± 0.001°
• β: 91.348 ± 0.001°
• γ: 92.604 ± 0.001°
• Cell volume: 1640.96 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes