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Information card for entry 2229385
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| Coordinates | 2229385.cif |
|---|---|
| Structure factors | 2229385.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid |
|---|---|
| Formula | C5 H4 F6 O3 |
| Calculated formula | C5 H4 F6 O3 |
| SMILES | OC(=O)CC(C(F)(F)F)(C(F)(F)F)O |
| Title of publication | 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid |
| Authors of publication | Betz, Richard; Gerber, Thomas; Schalekamp, Henk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o616 |
| a | 5.5031 ± 0.0002 Å |
| b | 20.549 ± 0.0008 Å |
| c | 14.0342 ± 0.0006 Å |
| α | 90° |
| β | 98.4543 ± 0.0014° |
| γ | 90° |
| Cell volume | 1569.79 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0424 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229385.cif 2229385.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229385.cif 2229385.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229385.cif 2229385.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. | 2229385.cif 2229385.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229385.cif 2229385.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229385.cif 2229385.hkl |
| 17437 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229385 via cif-deposit CGI script. |
2229385.cif |
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Users of the data should acknowledge the original authors of the
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