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Information card for entry 4504973
Preview
| Coordinates | 4504973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | delta glycine |
|---|---|
| Formula | C2 H5 N O2 |
| Calculated formula | C2 H5 N O2 |
| SMILES | O=C([O-])C[NH3+] |
| Title of publication | Effect of High Pressure on the Crystal Structures of Polymorphs of Glycine |
| Authors of publication | Dawson, Alice; Allan, David R.; Belmonte, Scott A.; Clark, Stewart J.; David, William I. F.; McGregor, Pamela A.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 1415 |
| a | 11.156 ± 0.004 Å |
| b | 5.8644 ± 0.0011 Å |
| c | 5.3417 ± 0.0017 Å |
| α | 90° |
| β | 125.83 ± 0.04° |
| γ | 90° |
| Cell volume | 283.3 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Ambient diffracton pressure | 2 kPa |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0976 |
| Residual factor for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections | 0.1969 |
| Weighted residual factors for significantly intense reflections | 0.1802 |
| Weighted residual factors for all reflections included in the refinement | 0.1969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0458 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4504973.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504973.cif |
| 50085 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504969, 4504970, 4504971, 4504972, 4504973, 4504974 via cif-deposit CGI script. |
4504973.cif |
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Users of the data should acknowledge the original authors of the
structural data.