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Information card for entry 1540454
Preview
| Coordinates | 1540454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H14 S2 |
|---|---|
| Calculated formula | C20 H14 S2 |
| SMILES | S1C(=S)c2c(C1(c1ccccc1)c1ccccc1)cccc2 |
| Title of publication | Non-covalent functionalization of high-surface area nanomaterials: a new class of sorbent materials |
| Authors of publication | Nell, Kara M.; Fontenot, Sean A.; Carter, Timothy G.; Warner, Marvin G.; Warner, Cynthia L.; Addleman, R. Shane; Johnson, Darren W. |
| Journal of publication | Environ. Sci.: Nano |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | 138 |
| a | 8.9174 ± 0.0018 Å |
| b | 9.1478 ± 0.0019 Å |
| c | 11.846 ± 0.002 Å |
| α | 92.804 ± 0.003° |
| β | 110.458 ± 0.003° |
| γ | 116.89 ± 0.002° |
| Cell volume | 782.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177940 (current) | 2016-03-05 | cif/ Updating files of 1540454 Original log message: Adding full bibliography for 1540454.cif. |
1540454.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1540454.cif |
| 169802 | 2015-10-28 | cif/ Adding structures of 1540454 via cif-deposit CGI script. |
1540454.cif |
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Users of the data should acknowledge the original authors of the
structural data.