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Information card for entry 4511627
Preview
| Coordinates | 4511627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,4-Bis[4'-(N,N-di(4"-hydroxyphenyl)amino)- 2',6'-dihydroxyphenyl]squaraine |
|---|---|
| Formula | C46 H40 N2 O12 |
| Calculated formula | C46 H40 N2 O12 |
| SMILES | C1(c2c(cc(cc2O)N(c2ccc(O)cc2)c2ccc(O)cc2)O)=C([O-])C(C1=O)=C1C(=CC(C=C1O)=[N+](c1ccc(O)cc1)c1ccc(O)cc1)O.O=C(C)C.O=C(C)C |
| Title of publication | Crystallinity and morphology effects on a solvent-processed solar cell using a triarylamine-substituted squaraine. |
| Authors of publication | Karak, Supravat; Homnick, Paul J.; Della Pelle, Andrea M.; Bae, Youngju; Duzhko, Volodimyr V.; Liu, Feng; Russell, Thomas P.; Lahti, Paul M.; Thayumanavan, S. |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2014 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 11376 - 11384 |
| a | 12.5208 ± 0.001 Å |
| b | 10.0602 ± 0.0005 Å |
| c | 16.3679 ± 0.0014 Å |
| α | 90° |
| β | 103.221 ± 0.003° |
| γ | 90° |
| Cell volume | 2007.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1305 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1861 |
| Weighted residual factors for all reflections included in the refinement | 0.2288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179663 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16. |
4511627.cif |
| 121124 | 2014-08-05 | cif/ Updating files of 4511627 Original log message: Adding full bibliography for 4511627.cif. |
4511627.cif |
| 120357 | 2014-07-15 | cif/ Adding structures of 4511627 via cif-deposit CGI script. |
4511627.cif |
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