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Information card for entry 7245346
Preview
| Coordinates | 7245346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [MDABCO]RbBr3 |
|---|---|
| Formula | C7 H16 Br3 N2 Rb |
| Calculated formula | C7 H16 Br3 N2 Rb |
| SMILES | [Rb+].[Br-].[Br-].[N+]12(CC[NH+](CC1)CC2)C.[Br-] |
| Title of publication | Materials discovery and design limits in MDABCO perovskites |
| Authors of publication | Gale, Samuel David; Lloyd, Harry James; Male, Louise; Warren, Mark R.; Saunders, Lucy K.; Anderson, P. A.; Yeung, Hamish Hei-Man |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 14.1838 ± 0.001 Å |
| b | 9.9322 ± 0.0006 Å |
| c | 9.6159 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1354.65 ± 0.15 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0788 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277292 (current) | 2022-08-18 | cif/ Adding structures of 7245344, 7245345, 7245346 via cif-deposit CGI script. |
7245346.cif |
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