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Information card for entry 2020066
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| Coordinates | 2020066.cif |
|---|---|
| Structure factors | 2020066.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Bis(<i>L</i>-cysteinium) <i>L</i>-cysteine difluoride hydrogen fluoride |
|---|---|
| Chemical name | Bis(<i>L</i>-cysteinium) difluoride–<i>L</i>-cysteine–hydrogen fluoride (1/1/1) |
| Formula | C9 H24 F3 N3 O6 S3 |
| Calculated formula | C9 H24 F3 N3 O6 S3 |
| SMILES | SC[C@@H](C(=O)[O-])[NH3+].SC[C@H]([NH3+])C(=O)O.F.[F-].SC[C@H]([NH3+])C(=O)O.[F-] |
| Title of publication | Unusual hydrogen bonding in <small>L</small>-cysteine hydrogen fluoride |
| Authors of publication | Minkov, V. S.; Ghazaryan, V. V.; Boldyreva, E. V.; Petrosyan, A. M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| a | 11.873 ± 0.0006 Å |
| b | 5.2291 ± 0.0002 Å |
| c | 15.3459 ± 0.0009 Å |
| α | 90° |
| β | 106.602 ± 0.004° |
| γ | 90° |
| Cell volume | 913.03 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0626 |
| Weighted residual factors for all reflections included in the refinement | 0.0638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020066.cif 2020066.hkl |
| 181870 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020066.cif 2020066.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020066.cif 2020066.hkl |
| 152562 | 2015-07-26 | cif/ hkl/ Adding structures of 2020066 via cif-deposit CGI script. |
2020066.cif 2020066.hkl |
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Users of the data should acknowledge the original authors of the
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