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Information card for entry 2204006
Preview
| Coordinates | 2204006.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | L-Threoninium trichloroacetate |
|---|---|
| Chemical name | L-Threoninium trichloroacetate |
| Formula | C6 H10 Cl3 N O5 |
| Calculated formula | C6 H10 Cl3 N O5 |
| SMILES | ClC(Cl)(Cl)C(=O)[O-].ClC(Cl)(Cl)C(=O)[O-].OC(=O)[C@@H]([NH3+])[C@H](O)C.OC(=O)[C@H]([NH3+])[C@@H](O)C |
| Title of publication | DL-Threoninium trichloroacetate |
| Authors of publication | Rajagopal, K.; Franklin, R. Dinesh; Krishnakumar, R. V.; Ravikumar, K.; Natarajan, S. |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 8 |
| Pages of publication | o1354 - o1356 |
| a | 10.329 ± 0.0011 Å |
| b | 10.4271 ± 0.0011 Å |
| c | 10.7795 ± 0.0011 Å |
| α | 90° |
| β | 103.115 ± 0.012° |
| γ | 90° |
| Cell volume | 1130.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176774 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2204006.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2204006.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2204006.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2204006.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2204006.cif |
| 321 | 2008-03-30 | Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr. |
2204006.cif |
| 101 | 2008-02-08 | Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying. |
2204006.cif |
| 87 | 2008-02-04 | Adding CIF files from ActaE2004-Issues-4-12/ (1465 files). |
2204006.cif |
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