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Information card for entry 4515858
Preview
| Coordinates | 4515858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H40 B N S2 |
|---|---|
| Calculated formula | C40 H40 B N S2 |
| SMILES | B(c1c(c2c(ccs2)N(Cc2ccccc2)Cc2ccccc2)scc1)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C |
| Title of publication | Impact of the 2,2'-Bithienyl Framework on the Charge-Transfer Emission of Triarylborane-Based o,o'-Substituted Biaryls. |
| Authors of publication | Li, Sheng-Yong; Sun, Zuo-Bang; Zhao, Cui-Hua |
| Journal of publication | ACS omega |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 10 |
| Pages of publication | 12730 - 12736 |
| a | 8.0507 ± 0.0005 Å |
| b | 16.79 ± 0.001 Å |
| c | 25.3603 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3428 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P 21 c n |
| Hall space group symbol | P -2n 2a |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225958 (current) | 2019-11-10 | cif/ Adding structures of 4515858 via cif-deposit CGI script. |
4515858.cif |
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Users of the data should acknowledge the original authors of the
structural data.