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Information card for entry 7204769
Preview
| Coordinates | 7204769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Tolan Perfluorotolan 1:1 molecular complex |
|---|---|
| Formula | C28 H10 F10 |
| Calculated formula | C28 H10 F10 |
| SMILES | c1ccc(C#Cc2ccccc2)cc1.c1(c(F)c(F)c(c(F)c1F)C#Cc1c(c(c(F)c(F)c1F)F)F)F |
| Title of publication | Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolans |
| Authors of publication | Smith, Caroline E.; Smith, Philip S.; Thomas, Rhodri Ll.; Robins, Edward G.; Collings, Jonathan C.; Dai, Chaoyang; Scott, Andrew J.; Borwick, Simon; Batsanov, Andrei S.; Watt, Stephen W.; Clark, Stewart J.; Viney, Christopher; Howard, Judith A. K.; Clegg, William; Marder, Todd B. |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2004 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 413 - 420 |
| a | 6.0939 ± 0.0013 Å |
| b | 7.5286 ± 0.0015 Å |
| c | 12.491 ± 0.003 Å |
| α | 85.554 ± 0.006° |
| β | 86.479 ± 0.006° |
| γ | 84.095 ± 0.006° |
| Cell volume | 567.5 ± 0.2 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0961 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections | 0.1782 |
| Weighted residual factors for all reflections included in the refinement | 0.164 |
| Goodness-of-fit parameter for all reflections | 0.947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297167 (current) | 2025-01-07 | Updated bibliographic information in entries 7204769-7204776. |
7204769.cif |
| 180378 | 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 7/20/47. |
7204769.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7204769.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204769.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204769.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204769.cif |
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Users of the data should acknowledge the original authors of the
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