Information card for entry 2013872

Structure parameters

• Chemical name: rac-2-Phenylethylammonium carboxymethylphosphonate(1-)
• Formula: C10 H16 N O5 P
• Calculated formula: C10 H16 N O5 P
• SMILES: P(=O)([O-])(O)CC(=O)O.[NH3+]C(c1ccccc1)C
• Title of publication: <i>rac</i>-1-Phenylethylammonium carboxymethylphosphonate(1‒): hydrogen-bonded anion sheets with pendent cations
• Authors of publication: Turkington, David E.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o183 - o185
• a: 8.2969 ± 0.0003 Å
• b: 13.6898 ± 0.0003 Å
• c: 11.0388 ± 0.0004 Å
• α: 90°
• β: 96.7869 ± 0.0018°
• γ: 90°
• Cell volume: 1245.03 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes