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Information card for entry 7203266
Preview
| Coordinates | 7203266.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | (+)-(S)-1-Phenylethylammonium-(S)-3,3,3-trichlorolactate |
|---|---|
| Formula | C11 H14 Cl3 N O3 |
| Calculated formula | C11 H14 Cl3 N O3 |
| SMILES | C([C@H](C(=O)[O-])O)(Cl)(Cl)Cl.C[C@@H](c1ccccc1)[NH3+] |
| Title of publication | Isomorphic supramolecular structures via one-dimensional hydrogen bonding motifs in crystals of chiral difluorolactates, trichlorolactates and trifluorolactates |
| Authors of publication | Takahashi, Satoshi; Jukurogi, Tatsuya; Katagiri, Toshimasa; Uneyama, Kenji |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 320 |
| a | 9.2129 ± 0.0001 Å |
| b | 6.6622 ± 0.0002 Å |
| c | 12.5141 ± 0.0003 Å |
| α | 90° |
| β | 103.89 ± 0.002° |
| γ | 90° |
| Cell volume | 745.63 ± 0.03 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1499 |
| Weighted residual factors for all reflections included in the refinement | 0.1562 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203266.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7203266.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203266.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203266.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203266.cif |
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Users of the data should acknowledge the original authors of the
structural data.