Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7215987
Preview
| Coordinates | 7215987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H22 N2 O2 |
|---|---|
| Calculated formula | C23 H22 N2 O2 |
| SMILES | O(c1ccc(c2nc(OC)cc(c3ccc(C#N)cc3)c2)cc1)CCCC |
| Title of publication | New 4-(2-(4-alkoxyphenyl)-6-methoxypyridin-4-yl)benzonitriles: synthesis, liquid crystalline behavior and photo physical properties |
| Authors of publication | Ahipa, T. N.; Kumar, Vijith; Shankar Rao, D. S.; Prasad, Subbarao Krishna; Adhikari, Airody Vasudeva |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 25 |
| Pages of publication | 5573 |
| a | 8.978 ± 0.003 Å |
| b | 10.677 ± 0.003 Å |
| c | 10.877 ± 0.003 Å |
| α | 99.677 ± 0.009° |
| β | 95.437 ± 0.009° |
| γ | 103.089 ± 0.008° |
| Cell volume | 991.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1079 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1352 |
| Weighted residual factors for all reflections included in the refinement | 0.159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180490 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/59. |
7215987.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7215987.cif |
| 116168 | 2014-06-07 | cif/ Updating files of 7215986, 7215987 Original log message: Adding full bibliography for 7215986--7215987.cif. |
7215987.cif |
| 113913 | 2014-05-17 | cif/ Adding structures of 7215986, 7215987 via cif-deposit CGI script. |
7215987.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.