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Information card for entry 1557753
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| Coordinates | 1557753.cif |
|---|---|
| Structure factors | 1557753.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2,3,3,4,4,5,5-Octafluorohexane-1,6-diol |
|---|---|
| Formula | C6 H6 F8 O4 |
| Calculated formula | C6 H6 F8 O4 |
| SMILES | FC(F)(OC(F)(F)C(F)(F)OC(F)(F)CO)CO |
| Title of publication | 2,2,3,3,4,4,5,5-Octafluorohexane-1,6-diol |
| Authors of publication | Feightner, Kylie; Powell, Douglas R.; Burba, Christopher M. |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | x200445 |
| a | 5.3009 ± 0.0008 Å |
| b | 8.625 ± 0.0012 Å |
| c | 10.6976 ± 0.0014 Å |
| α | 90° |
| β | 91.146 ± 0.005° |
| γ | 90° |
| Cell volume | 489 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0389 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250496 (current) | 2020-04-08 | cif/ hkl/ Adding structures of 1557753 via cif-deposit CGI script. |
1557753.cif 1557753.hkl |
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Users of the data should acknowledge the original authors of the
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