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Information card for entry 7207506
Preview
| Coordinates | 7207506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | E-2-tricyanovinyl-3-n-hexyl-5-(4-(bis(4-n-butylphenyl)amino)- 2-methoxystyryl)-thiophene |
|---|---|
| Chemical name | E-2-tricyanovinyl-3-n-hexyl-5- [4-{bis(4-n-butylphenyl)amino}-2-methoxystyryl]-thiophene |
| Formula | C44 H48 N4 O S |
| Calculated formula | C44 H48 N4 O S |
| SMILES | s1c(C(=C(C#N)C#N)C#N)c(CCCCCC)cc1/C=C/c1ccc(N(c2ccc(cc2)CCCC)c2ccc(cc2)CCCC)cc1OC |
| Title of publication | Characterisation of a dipolar chromophore with third-harmonic generation applications in the near-IR |
| Authors of publication | Getmanenko, Yulia A.; Hales, Joel M.; Balu, Mihaela; Fu, Jie; Zojer, Egbert; Kwon, Ohyun; Mendez, Jeffrey; Thayumanavan, S.; Walker, Gregory; Zhang, Qing; Bunge, Scott D.; Brédas, Jean-Luc; Hagan, David J.; Van Stryland, Eric W.; Barlow, Stephen; Marder, Seth R. |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2012 |
| Journal volume | 22 |
| Journal issue | 10 |
| Pages of publication | 4371 |
| a | 10.9857 ± 0.0008 Å |
| b | 15.0354 ± 0.0008 Å |
| c | 46.669 ± 0.003 Å |
| α | 90° |
| β | 90.149 ± 0.002° |
| γ | 90° |
| Cell volume | 7708.5 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1266 |
| Weighted residual factors for all reflections included in the refinement | 0.143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180406 (current) | 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 7/20/75. |
7207506.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7207506.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207506.cif |
| 37712 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7207506 via cif-deposit CGI script. |
7207506.cif |
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