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Information card for entry 4132499
Preview
| Coordinates | 4132499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C117.71 H134 N16 |
|---|---|
| Calculated formula | C116.92 H144 N16 |
| Title of publication | Unprecedented Large Hyperpolarizability of Twisted Chromophores in Polar Media. |
| Authors of publication | Lou, Alexander J.-T.; Righetto, Stefania; Barger, Christopher; Zuccaccia, Cristiano; Cariati, Elena; Macchioni, Alceo; Marks, Tobin J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 28 |
| Pages of publication | 8746 - 8755 |
| a | 10.2578 ± 0.0006 Å |
| b | 13.5871 ± 0.0008 Å |
| c | 18.479 ± 0.0011 Å |
| α | 90° |
| β | 104.03 ± 0.003° |
| γ | 90° |
| Cell volume | 2498.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.97 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 | 0.0805 |
| Residual factor for significantly intense reflections | 0.0791 |
| Weighted residual factors for significantly intense reflections | 0.2109 |
| Weighted residual factors for all reflections included in the refinement | 0.2125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242472 (current) | 2019-11-26 | cif/ Adding structures of 4132499 via cif-deposit CGI script. |
4132499.cif |
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Users of the data should acknowledge the original authors of the
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