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Information card for entry 2020872
Preview
| Coordinates | 2020872.cif |
|---|---|
| Structure factors | 2020872.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis(1,2,6-trimethylpyridinium) tetrabromidocuprate(II) |
|---|---|
| Formula | C16 H24 Br4 Cu N2 |
| Calculated formula | C16 H24 Br4 Cu N2 |
| SMILES | [Cu](Br)(Br)([Br-])[Br-].[n+]1(C)c(C)cccc1C.C[n+]1c(C)cccc1C |
| Title of publication | The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts |
| Authors of publication | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. |
| Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 48 - 60 |
| a | 8.0517 ± 0.0002 Å |
| b | 9.3247 ± 0.0003 Å |
| c | 16.4524 ± 0.0005 Å |
| α | 75.997 ± 0.002° |
| β | 88.567 ± 0.002° |
| γ | 65.757 ± 0.002° |
| Cell volume | 1088.97 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200039 (current) | 2017-08-31 | cif/ hkl/ Adding structures of 2020872 via cif-deposit CGI script. |
2020872.cif 2020872.hkl |
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Users of the data should acknowledge the original authors of the
structural data.