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Information card for entry 1504676
Preview
| Coordinates | 1504676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C20 H5 F5 |
|---|---|
| Calculated formula | C20 H5 F5 |
| SMILES | Fc1c(C#CC#CC#CC#Cc2ccccc2)c(F)c(F)c(F)c1F |
| Title of publication | Synthesis and solid-state structure of perfluorophenyl end-capped polyynes. |
| Authors of publication | Kendall, Jamie; McDonald, Robert; Ferguson, Michael J.; Tykwinski, Rik R. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 11 |
| Pages of publication | 2163 - 2166 |
| a | 7.3896 ± 0.0012 Å |
| b | 7.9448 ± 0.0013 Å |
| c | 14.452 ± 0.002 Å |
| α | 91.906 ± 0.003° |
| β | 94.375 ± 0.003° |
| γ | 114.39 ± 0.002° |
| Cell volume | 768.5 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.1182 |
| Residual factor for significantly intense reflections | 0.071 |
| Weighted residual factors for significantly intense reflections | 0.1701 |
| Weighted residual factors for all reflections included in the refinement | 0.2125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504676.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504676.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504676.cif |
| 42278 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504675, 1504676, 1504677 via cif-deposit CGI script. |
1504676.cif |
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Users of the data should acknowledge the original authors of the
structural data.