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Information card for entry 2214538
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| Coordinates | 2214538.cif |
|---|---|
| Structure factors | 2214538.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Ammonio-3-(4-pyridyl)propanoate dihydrate |
|---|---|
| Formula | C8 H14 N2 O4 |
| Calculated formula | C8 H14 N2 O4 |
| SMILES | c1cc(ccn1)C(CC(=O)[O-])[NH3+].O.O |
| Title of publication | 3-Ammonio-3-(4-pyridyl)propanoate dihydrate |
| Authors of publication | Zhao, Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 8 |
| Pages of publication | o3400 - o3400 |
| a | 12.644 ± 0.0012 Å |
| b | 5.7698 ± 0.0005 Å |
| c | 13.9238 ± 0.0013 Å |
| α | 90° |
| β | 102.601 ± 0.002° |
| γ | 90° |
| Cell volume | 991.32 ± 0.16 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0542 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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