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Information card for entry 2018172
Preview
| Coordinates | 2018172.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Glycinium semi-malonate |
|---|---|
| Chemical name | Glycinium semi-malonate |
| Formula | C5 H9 N O6 |
| Calculated formula | C5 H9 N O6 |
| SMILES | C(=O)(C[NH3+])O.C(=O)(CC(=O)O)[O-] |
| Title of publication | Glycinium semi-malonate and a glutaric acid‒glycine cocrystal: new structures with short O—H···O hydrogen bonds |
| Authors of publication | Losev, Evgeniy A.; Zakharov, Boris A.; Drebushchak, Tatiana N.; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o297 - o300 |
| a | 10.1431 ± 0.0019 Å |
| b | 8.1729 ± 0.0011 Å |
| c | 9.26 ± 0.002 Å |
| α | 90° |
| β | 101.879 ± 0.016° |
| γ | 90° |
| Cell volume | 751.2 ± 0.2 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018172.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018172.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018172.cif |
| 26958 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2018172, 2018173 via cif-deposit CGI script. |
2018172.cif |
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Users of the data should acknowledge the original authors of the
structural data.