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Information card for entry 2018039
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| Coordinates | 2018039.cif |
|---|---|
| Structure factors | 2018039.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | L-cysteinium semioxalate |
|---|---|
| Chemical name | L-cysteinium semioxalate |
| Formula | C5 H9 N O6 S |
| Calculated formula | C5 H9 N O6 S |
| SMILES | C(=O)([C@H](CS)[NH3+])O.C(=O)(C(=O)O)[O-] |
| Title of publication | <small>L</small>-Cysteinium semioxalate: a new monoclinic polymorph or a hydrate? |
| Authors of publication | Minkov, Vasily S.; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o139 - o142 |
| a | 18.604 ± 0.004 Å |
| b | 5.5723 ± 0.0006 Å |
| c | 11.27 ± 0.002 Å |
| α | 90° |
| β | 124.192 ± 0.013° |
| γ | 90° |
| Cell volume | 966.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2018039.cif 2018039.hkl |
| 180849 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018039.cif 2018039.hkl |
| 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. |
2018039.cif 2018039.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018039.cif 2018039.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. | 2018039.cif 2018039.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018039.cif 2018039.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2018039.cif 2018039.hkl |
| 19212 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2018039 via cif-deposit CGI script. |
2018039.cif |
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Users of the data should acknowledge the original authors of the
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