Information card for entry 2103860

Structure parameters

• Chemical name: Piperazine‒phosphonopropionic acid (1/1)
• Formula: C7 H17 N2 O5 P
• Calculated formula: C7 H17 N2 O5 P
• SMILES: C(P(=O)(O)[O-])CC(=O)[O-].C1C[NH2+]CC[NH2+]1
• Title of publication: Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines
• Authors of publication: Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: 248 - 262
• a: 10.6065 ± 0.0003 Å
• b: 7.9214 ± 0.0002 Å
• c: 12.8892 ± 0.0004 Å
• α: 90°
• β: 94.054 ± 0.0012°
• γ: 90°
• Cell volume: 1080.22 ± 0.05 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes