Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7204882
Preview
| Coordinates | 7204882.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 4-ethynyltoluene |
|---|---|
| Chemical name | 4-ethynyltoluene |
| Formula | C9 H8 |
| Calculated formula | C9 H8 |
| SMILES | c1(ccc(cc1)C#C)C |
| Title of publication | Crystal engineering with p-substituted 4-ethynylbenzenes using the C?H?O supramolecular synthon |
| Authors of publication | Dai, Chaoyang; Yuan, Zheng; Collings, Jonathan C.; Fasina, Tolulope M.; Thomas, Rhodri Ll.; Roscoe, Karl P.; Stimson, Lorna M.; Yufit, Dmitry S.; Batsanov, Andrei S.; Howard, Judith A. K.; Marder, Todd B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 32 |
| Pages of publication | 184 |
| a | 5.9008 ± 0.0005 Å |
| b | 10.0652 ± 0.0008 Å |
| c | 11.6577 ± 0.0009 Å |
| α | 90° |
| β | 102.919 ± 0.003° |
| γ | 90° |
| Cell volume | 674.86 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.073 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7204882.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. |
7204882.cif |
| 180379 | 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 7/20/48. |
7204882.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" |
7204882.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204882.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204882.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/. |
7204882.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.