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Information card for entry 1545545
Preview
| Coordinates | 1545545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H15 N6 O2 Pb S2 |
|---|---|
| Calculated formula | C16 H15 N6 O2 Pb S2 |
| SMILES | [Pb]12(SC#N)(SC#N)OC(=N[N]1=C(C)c1cccc[n]21)c1ccncc1.CO |
| Title of publication | FDHALO17: Prospects for 207Pb Solid-State NMR Studies of Lead Tetrel Bonds |
| Authors of publication | Southern, Scott Alexander; Errulat, Dylan; Frost, Jamie; Gabidullin, Bulat; Bryce, David L. |
| Journal of publication | Faraday Discuss. |
| Year of publication | 2017 |
| a | 12.964 ± 0.004 Å |
| b | 8.401 ± 0.003 Å |
| c | 18.917 ± 0.006 Å |
| α | 90° |
| β | 105.216 ± 0.003° |
| γ | 90° |
| Cell volume | 1988 ± 1.1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194150 (current) | 2017-03-10 | cif/ Adding structures of 1545544, 1545545, 1545546 via cif-deposit CGI script. |
1545545.cif |
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