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Information card for entry 7203129
Preview
| Coordinates | 7203129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (S,S)-(-)-hexamethylene bis(3,3,3-trifluorolactate) |
|---|---|
| Formula | C12 H16 F6 O6 |
| Calculated formula | C12 H16 F6 O6 |
| SMILES | FC([C@H](C(=O)OCCCCCCOC(=O)[C@@H](C(F)(F)F)O)O)(F)F |
| Title of publication | Nanoporous organic layered crystals of double-headed bis(trifluorolactate)s. Hydrogen-bonded systematic crystal structures controlled by the symmetries of molecular components |
| Authors of publication | Takahashi, Satoshi; Katagiri, Toshimasa; Uneyama, Kenji |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 132 |
| a | 19.7519 ± 0.0012 Å |
| b | 5.0738 ± 0.0002 Å |
| c | 7.8915 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 790.86 ± 0.08 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0353 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203129.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. |
7203129.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203129.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203129.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203129.cif |
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Users of the data should acknowledge the original authors of the
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