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Information card for entry 2103860
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| Coordinates | 2103860.cif |
|---|---|
| Structure factors | 2103860.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
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