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Information card for entry 1550999
Preview
| Coordinates | 1550999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H20 Br2 S2 |
|---|---|
| Calculated formula | C15.9992 H19.9986 Br2 S2 |
| SMILES | Brc1c2cc(Br)c(c1)CSCC1CCC(CSC2)CC1 |
| Title of publication | β-Strand Inspired Bifacial π-Conjugated Polymers |
| Authors of publication | Chaudhuri, Saikat; Mohanan, Manikandan; Willems, Andreas V.; Bertke, Jeffery A.; Gavvalapalli , Nagarjuna |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 12.542 ± 0.0006 Å |
| b | 9.1015 ± 0.0005 Å |
| c | 28.8047 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3288.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0184 |
| Residual factor for significantly intense reflections | 0.0173 |
| Weighted residual factors for significantly intense reflections | 0.0405 |
| Weighted residual factors for all reflections included in the refinement | 0.0409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215021 (current) | 2019-05-10 | cif/ Adding structures of 1550997, 1550998, 1550999 via cif-deposit CGI script. |
1550999.cif |
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Users of the data should acknowledge the original authors of the
structural data.