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Information card for entry 7201180
Preview
| Coordinates | 7201180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5,5'-bis(E-dimesitylborylethenyl)terthiophene, dichloromethane solvate |
|---|---|
| Formula | C53.5 H57 B2 Cl3 S3 |
| Calculated formula | C53.5 H54 B2 Cl2.2 S3 |
| Title of publication | Syntheses, structures, two-photon absorption cross-sections and computed second hyperpolarisabilities of quadrupolar A‒π‒A systems containing E-dimesitylborylethenyl acceptors |
| Authors of publication | Entwistle, Christopher D.; Collings, Jonathan C.; Steffen, Andreas; Pålsson, Lars-Olof; Beeby, Andrew; Albesa-Jové, David; Burke, Jacquelyn M.; Batsanov, Andrei S.; Howard, Judith A. K.; Mosely, Jackie A.; Poon, Suk-Yue; Wong, Wai-Yeung; Ibersiene, Fatima; Fathallah, Sofiane; Boucekkine, Abdou; Halet, Jean-François; Marder, Todd B. |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2009 |
| Journal volume | 19 |
| Journal issue | 40 |
| Pages of publication | 7532 |
| a | 11.7193 ± 0.0009 Å |
| b | 12.0933 ± 0.0009 Å |
| c | 18.1746 ± 0.0014 Å |
| α | 84.01 ± 0.03° |
| β | 78.79 ± 0.02° |
| γ | 81.32 ± 0.02° |
| Cell volume | 2490.2 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0952 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1506 |
| Weighted residual factors for all reflections included in the refinement | 0.1752 |
| 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 |
|---|---|---|---|
| 180342 (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 7/20/11. |
7201180.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201180.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201180.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7201180.cif |
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