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Information card for entry 7204878
Preview
| Coordinates | 7204878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 1-(methoxycarbonyl)-4-ethynylbenzene |
|---|---|
| Chemical name | 1-(methoxycarbonyl)-4-ethynylbenzene |
| Formula | C10 H8 O2 |
| Calculated formula | C10 H8 O2 |
| SMILES | O(C(=O)c1ccc(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 | 13.962 ± 0.003 Å |
| b | 6.052 ± 0.001 Å |
| c | 19.542 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1651.3 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0535 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 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. |
7204878.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. |
7204878.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" |
7204878.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204878.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204878.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7204878.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7204878.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/. |
7204878.cif |
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Users of the data should acknowledge the original authors of the
structural data.