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Information card for entry 7203686
Preview
| Coordinates | 7203686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1,4-Bis(4-carbomethoxyphenyl)butadiyne |
|---|---|
| Chemical name | 1,4-Bis(4-carbomethoxyphenyl)butadiyne |
| Formula | C20 H14 O4 |
| Calculated formula | C20 H14 O4 |
| SMILES | O(C)C(=O)c1ccc(cc1)C#CC#Cc1ccc(cc1)C(=O)OC |
| Title of publication | Synthesis, optical properties, crystal structures and phase behaviour of symmetric, conjugated ethynylarene-based rigid rods with terminal carboxylate groups |
| Authors of publication | Tolulope M. Fasina; Jonathan C. Collings; Jacqueline M. Burke; Andrei S. Batsanov; Richard M. Ward; David Albesa-Jové; Laurent Porrès; Andrew Beeby; Judith A. K. Howard; Andrew J. Scott; William Clegg; Stephen W. Watt; Christopher Viney; Todd B. Marder |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2005 |
| Journal volume | 15 |
| Journal issue | 6 |
| Pages of publication | 690 |
| a | 7.0249 ± 0.0005 Å |
| b | 10.4613 ± 0.0008 Å |
| c | 11.7016 ± 0.0008 Å |
| α | 75.204 ± 0.003° |
| β | 72.585 ± 0.003° |
| γ | 75.457 ± 0.003° |
| Cell volume | 778.97 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0718 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.1406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
7203686.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. |
7203686.cif |
| 180367 | 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 7/20/36. |
7203686.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" |
7203686.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203686.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203686.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7203686.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203686.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.