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Information card for entry 7203127
Preview
| Coordinates | 7203127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | (S,S)-(-)-tetramethylene bis(3,3,3-trifluorolactate) |
|---|---|
| Formula | C10 H12 F6 O6 |
| Calculated formula | C10 H12 F6 O6 |
| SMILES | FC(F)(F)[C@@H](O)C(=O)OCCCCOC(=O)[C@H](O)C(F)(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 | 7.2325 ± 0.0014 Å |
| b | 5.0006 ± 0.0005 Å |
| c | 17.966 ± 0.003 Å |
| α | 90° |
| β | 96.189 ± 0.003° |
| γ | 90° |
| Cell volume | 645.99 ± 0.18 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
7203127.cif |
| 202017 | 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. |
7203127.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. |
7203127.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203127.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203127.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203127.cif |
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