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Information card for entry 2019386
Preview
| Coordinates | 2019386.cif |
|---|---|
| Structure factors | 2019386.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>,2'<i>E</i>)-1,1'-[2,4-Bis(2,6-difluorophenyl)cyclobutane-1,3-diyl]bis[3-(2,6-difluorophenyl)prop-2-en-1-one] |
|---|---|
| Formula | C34 H20 F8 O2 |
| Calculated formula | C34 H20 F8 O2 |
| SMILES | O=C([C@@H]1[C@H]([C@H]([C@@H]1c1c(F)cccc1F)C(=O)/C=C/c1c(F)cccc1F)c1c(F)cccc1F)/C=C/c1c(F)cccc1F |
| Title of publication | Photochemical dimerization of a fluorinated dibenzylideneacetone in chloroform solution |
| Authors of publication | Schwarzer, Anke; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | 202 - 206 |
| a | 7.6508 ± 0.0002 Å |
| b | 11.1075 ± 0.0003 Å |
| c | 15.6428 ± 0.0003 Å |
| α | 90° |
| β | 91.572 ± 0.001° |
| γ | 90° |
| Cell volume | 1328.84 ± 0.06 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181863 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/93. |
2019386.cif 2019386.hkl |
| 180861 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/93. |
2019386.cif 2019386.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2019386.cif 2019386.hkl |
| 104737 | 2014-03-11 | cif/ hkl/ Adding structures of 2019385, 2019386 via cif-deposit CGI script. |
2019386.cif 2019386.hkl |
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Users of the data should acknowledge the original authors of the
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