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Information card for entry 7200402
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| Coordinates | 7200402.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (S,S)-(-)-decamethylene bis(3,3,3-trifluorolactate) hexane ether mixed solvate |
|---|---|
| Formula | C18.12 H29 F6 O6.08 |
| Calculated formula | C16 H24 F6 O6 |
| SMILES | FC([C@H](C(=O)OCCCCCCCCCCOC(=O)[C@@H](C(F)(F)F)O)O)(F)F |
| Title of publication | Gas storage in soft 1D nano-tunnels by the induced fit of a serration structure |
| Authors of publication | Katagiri, Toshimasa; Takahashi, Satoshi; Tanaka, Yasuhiro; Kawabata, Kouji; Hattori, Yoshiyuki; Kaneko, Katsumi; Uneyama, Kenji |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 347 |
| a | 28.6832 ± 0.0008 Å |
| b | 5.0572 ± 0.0001 Å |
| c | 7.9245 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1149.5 ± 0.06 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0379 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180335 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/04. |
7200402.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200402.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200402.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200402.cif |
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Users of the data should acknowledge the original authors of the
structural data.