Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2107272
Preview
| Coordinates | 2107272.cif |
|---|---|
| Structure factors | 2107272.hkl |
| Original paper (by DOI) | HTML |
| Common name | imidazolium lead iodide |
|---|---|
| Formula | C3 H5 I3 N2 Pb |
| Calculated formula | C3 H5 I3 N2 Pb |
| SMILES | [Pb]12([I][Pb]([I]1)[I]2)(I)(I)I.[nH]1cc[nH+]c1.[nH]1cc[nH+]c1 |
| Title of publication | Structural diversity in hybrid organic‒inorganic lead iodide materials |
| Authors of publication | Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 668 - 678 |
| a | 15.5643 ± 0.0006 Å |
| b | 15.5643 ± 0.0006 Å |
| c | 8.0123 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1680.92 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 176 |
| Hermann-Mauguin space group symbol | P 63/m |
| Hall space group symbol | -P 6c |
| Residual factor for all reflections | 0.1182 |
| Residual factor for significantly intense reflections | 0.0956 |
| Weighted residual factors for significantly intense reflections | 0.2107 |
| Weighted residual factors for all reflections included in the refinement | 0.2254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181883 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/72. |
2107272.cif 2107272.hkl |
| 170697 | 2015-12-04 | cif/ hkl/ Adding structures of 2107267, 2107268, 2107269, 2107270, 2107271, 2107272, 2107273 via cif-deposit CGI script. |
2107272.cif 2107272.hkl |
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.