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Information card for entry 4030459
Preview
| Coordinates | 4030459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 00067z |
|---|---|
| Formula | C21 H12 F8 O |
| Calculated formula | C21 H12 F8 O |
| SMILES | O(C12c3ccccc3C(c3ccccc13)C13C(F)(F)C(F)(F)C21C(F)(F)C3(F)F)C |
| Title of publication | Synthesis and Properties of the Strained Alkene Perfluorobicyclo[2.2.0]hex-1(4)-ene. |
| Authors of publication | Junk, Christopher P.; He, Yigang; Zhang, Yin; Smith, Joshua R.; Gleiter, Rolf; Kass, Steven R.; Jasinski, Jerry P.; Lemal, David M. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1523 - 1532 |
| a | 9.8175 ± 0.001 Å |
| b | 13.2951 ± 0.0014 Å |
| c | 13.3177 ± 0.0014 Å |
| α | 90° |
| β | 90.978 ± 0.002° |
| γ | 90° |
| Cell volume | 1738 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030459.cif |
| 178483 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04. |
4030459.cif |
| 132937 | 2015-03-04 | cif/ Updating files of 4030458, 4030459 Original log message: Adding full bibliography for 4030458--4030459.cif. |
4030459.cif |
| 129907 | 2015-01-17 | cif/ Adding structures of 4030459 via cif-deposit CGI script. |
4030459.cif |
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Users of the data should acknowledge the original authors of the
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