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Information card for entry 4510529
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| Coordinates | 4510529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,5-Bis(2,3,4,5,6-pentafluorophenyl)penta-1,4-dien-3-one |
|---|---|
| Chemical name | 1,5-Bis(2,3,4,5,6-pentafluorophenyl)penta-1,4-dien-3-one |
| Formula | C17 H4 F10 O |
| Calculated formula | C17 H4 F10 O |
| SMILES | O=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)/C=C/c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Penta- and Decafluorinated Dibenzalacetones: Synthesis, Crystal Structure, and Cocrystallization Experiments |
| Authors of publication | Schwarzer, Anke; Weber, Edwin |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2335 |
| a | 5.6259 ± 0.0008 Å |
| b | 24.346 ± 0.004 Å |
| c | 21.186 ± 0.003 Å |
| α | 90° |
| β | 90.348 ± 0.005° |
| γ | 90° |
| Cell volume | 2901.8 ± 0.8 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0659 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Weighted residual factors for all reflections included in the refinement | 0.135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179652 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/05. |
4510529.cif |
| 132619 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Fixing various typos in '_symmetry_space_group_name_Hall' tag for 18 CIFs in range 4. |
4510529.cif |
| 115642 | 2014-06-05 | cif/ Updating files of 4510528, 4510529, 4510530 Original log message: Adding full bibliography for 4510528--4510530.cif. |
4510529.cif |
| 111732 | 2014-04-27 | cif/ Adding structures of 4510528, 4510529, 4510530 via cif-deposit CGI script. |
4510529.cif |
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