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Information card for entry 7204772
Preview
| Coordinates | 7204772.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 1-(4-n-propoxytetrafluorophenyl)-2-phenylacetylene |
|---|---|
| Formula | C17 H12 F4 O |
| Calculated formula | C17 H12 F4 O |
| SMILES | Fc1c(OCCC)c(F)c(F)c(c1F)C#Cc1ccccc1 |
| 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 | 7.752 ± 0.002 Å |
| b | 8.652 ± 0.002 Å |
| c | 11.119 ± 0.003 Å |
| α | 98.57 ± 0.01° |
| β | 108.81 ± 0.01° |
| γ | 92.06 ± 0.01° |
| Cell volume | 695.2 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| 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 | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297167 (current) | 2025-01-07 | Updated bibliographic information in entries 7204769-7204776. |
7204772.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7204772.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. |
7204772.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204772.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204772.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7204772.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/. |
7204772.cif |
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Users of the data should acknowledge the original authors of the
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