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Information card for entry 2100437
Preview
| Coordinates | 2100437.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C4 H8 N2 O3 |
|---|---|
| Calculated formula | C4 H8 N2 O3 |
| SMILES | C(=O)(NCC(=O)[O-])C[NH3+] |
| Title of publication | Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure |
| Authors of publication | Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 2 |
| Pages of publication | 310 - 320 |
| a | 7.31 ± 0.0015 Å |
| b | 9.232 ± 0.002 Å |
| c | 7.55 ± 0.003 Å |
| α | 90° |
| β | 101.51 ± 0.03° |
| γ | 90° |
| Cell volume | 499.3 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| 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 | 0.0837 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections | 0.1628 |
| Weighted residual factors for significantly intense reflections | 0.1503 |
| Weighted residual factors for all reflections included in the refinement | 0.1628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0429 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.