Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4002995
Preview
| Coordinates | 4002995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H18 Br2 I4 N2 Pb |
|---|---|
| Calculated formula | C14 H18 Br2 I4 N2 Pb |
| Title of publication | Structures of (4-Y-C6H4CH2NH3)2PbI4 {Y = H, F, Cl, Br, I}: Tuning of Hybrid Organic Inorganic Perovskite Structures from Ruddlesden‒Popper to Dion‒Jacobson Limits |
| Authors of publication | Tremblay, Marie-Hélène; Bacsa, John; Zhao, Boqin; Pulvirenti, Federico; Barlow, Stephen; Marder, Seth R. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2019 |
| Journal volume | 31 |
| Journal issue | 16 |
| Pages of publication | 6145 |
| a | 8.6061 ± 0.0001 Å |
| b | 8.9116 ± 0.0001 Å |
| c | 15.8703 ± 0.0002 Å |
| α | 90° |
| β | 95.141 ± 0.001° |
| γ | 90° |
| Cell volume | 1212.26 ± 0.02 Å3 |
| Cell temperature | 104 ± 0.8 K |
| Ambient diffraction temperature | 104 ± 0.8 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0267 |
| Residual factor for significantly intense reflections | 0.0242 |
| Weighted residual factors for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections included in the refinement | 0.0519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220419 (current) | 2019-10-29 | cif/ Adding structures of 4002995 via cif-deposit CGI script. |
4002995.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.