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Information card for entry 2243037
Preview
| Coordinates | 2243037.cif |
|---|---|
| Structure factors | 2243037.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-caesium] hemihydrate] |
|---|---|
| Formula | C5 H15 Br3 Cs N2 O0.5 |
| Calculated formula | C5 H15 Br3 Cs N2 O0.5 |
| SMILES | [Cs+].[Br-].[Br-].[Br-].O.[NH2+]1CC[NH+](CC1)C |
| Title of publication | Syntheses and crystal structures of a new family of hybrid perovskites: C~5~H~14~N~2~·<i>A</i>Br~3~·0.5H~2~O (<i>A</i> = K, Rb, Cs) |
| Authors of publication | Ferrandin, Sarah; Slawin, Alexandra M. Z.; Harrison, William T. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| Pages of publication | 1243 - 1248 |
| a | 13.61 ± 0.003 Å |
| b | 9.7201 ± 0.0019 Å |
| c | 9.977 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1319.9 ± 0.5 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 38 |
| Hermann-Mauguin space group symbol | A m m 2 |
| Hall space group symbol | A 2 -2 |
| Residual factor for all reflections | 0.0136 |
| Residual factor for significantly intense reflections | 0.0134 |
| Weighted residual factors for significantly intense reflections | 0.0288 |
| Weighted residual factors for all reflections included in the refinement | 0.0289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243037.cif 2243037.hkl |
| 217323 | 2019-07-31 | cif/ hkl/ Adding structures of 2243035, 2243036, 2243037 via cif-deposit CGI script. |
2243037.cif 2243037.hkl |
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Users of the data should acknowledge the original authors of the
structural data.