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Information card for entry 2105094
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| Coordinates | 2105094.cif |
|---|---|
| Structure factors | 2105094.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | DL-serine |
|---|---|
| Chemical name | 2-amino-3-hydroxypropanoic acid |
| Formula | C3 H7 N O3 |
| Calculated formula | C3 H7 N O3 |
| SMILES | [O-]C(=O)C([NH3+])CO |
| Title of publication | Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study |
| Authors of publication | Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | 275 - 286 |
| a | 4.8424 ± 0.0006 Å |
| b | 8.9832 ± 0.0006 Å |
| c | 10.25 ± 0.011 Å |
| α | 90° |
| β | 101.03 ± 0.04° |
| γ | 90° |
| Cell volume | 437.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2105094.cif 2105094.hkl |
| 180909 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/50. |
2105094.cif 2105094.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105094.cif 2105094.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105094.cif 2105094.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2105094.cif 2105094.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2105094.cif 2105094.hkl |
| 61653 | 2012-07-05 | cif/ Adding structures of 2105093, 2105094, 2105095, 2105096, 2105097, 2105098, 2105099, 2105100, 2105101, 2105102, 2105103, 2105104, 2105105, 2105106, 2105107, 2105108, 2105109, 2105110, 2105111, 2105112 via cif-deposit CGI script. |
2105094.cif |
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Users of the data should acknowledge the original authors of the
structural data.