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Information card for entry 4514572
Preview
| Coordinates | 4514572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C2 H8 I N S |
|---|---|
| Calculated formula | C2 H8 I N S |
| SMILES | C(C[NH3+])S.[I-] |
| Title of publication | Enhanced Stability and Band Gap Tuning of α-[HC(NH<sub>2</sub>)<sub>2</sub>]PbI<sub>3</sub> Hybrid Perovskite by Large Cation Integration. |
| Authors of publication | Leblanc, Antonin; Mercier, Nicolas; Allain, Magali; Dittmer, Jens; Pauporté, Thierry; Fernandez, Vincent; Boucher, Florent; Kepenekian, Mikael; Katan, Claudine |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2019 |
| Journal volume | 11 |
| Journal issue | 23 |
| Pages of publication | 20743 - 20751 |
| a | 7.4572 ± 0.0007 Å |
| b | 9.0772 ± 0.001 Å |
| c | 9.3799 ± 0.0012 Å |
| α | 90° |
| β | 102.675 ± 0.012° |
| γ | 90° |
| Cell volume | 619.46 ± 0.12 Å3 |
| Cell temperature | 150.1 ± 0.5 K |
| Ambient diffraction temperature | 150 ± 0.5 K |
| Number of distinct elements | 5 |
| 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 | 0.0781 |
| Residual factor for significantly intense reflections | 0.0769 |
| Weighted residual factors for significantly intense reflections | 0.2163 |
| Weighted residual factors for all reflections included in the refinement | 0.2184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514572.cif |
| 219756 | 2019-10-28 | cif/ Adding structures of 4514571, 4514572 via cif-deposit CGI script. |
4514572.cif |
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Users of the data should acknowledge the original authors of the
structural data.