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Information card for entry 4003005
Preview
| Coordinates | 4003005.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H18 I4 N2 Pb S2 |
|---|---|
| Calculated formula | C12 H18 I4 N2 Pb S2 |
| Title of publication | Resolving Rotational Stacking Disorder and Electronic Level Alignment in a 2D Oligothiophene-Based Lead Iodide Perovskite |
| Authors of publication | Jana, Manoj K.; Liu, Chi; Lidin, Sven; Dirkes, David J.; You, Wei; Blum, Volker; Mitzi, David B. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2019 |
| Journal volume | 31 |
| Journal issue | 20 |
| Pages of publication | 8523 |
| a | 29.7184 ± 0.0013 Å |
| b | 6.1756 ± 0.0003 Å |
| c | 12.247 ± 0.0005 Å |
| α | 90° |
| β | 92.7847 ± 0.001° |
| γ | 90° |
| Cell volume | 2245.02 ± 0.17 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.2025 |
| Weighted residual factors for all reflections included in the refinement | 0.2168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.197 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220428 (current) | 2019-10-29 | cif/ Adding structures of 4003005 via cif-deposit CGI script. |
4003005.cif |
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