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Information card for entry 2020876
Preview
| Coordinates | 2020876.cif |
|---|---|
| Structure factors | 2020876.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis(methyl(2-phenylethyl)ammonium tetrachloridocuprate(II) |
|---|---|
| Formula | C18 H28 Cl4 Cu N2 |
| Calculated formula | C18 H28 Cl4 Cu N2 |
| SMILES | [Cu](Cl)(Cl)([Cl-])[Cl-].[NH2+](CCc1ccccc1)C.[NH2+](CCc1ccccc1)C |
| 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 | 6.4234 ± 0.0001 Å |
| b | 22.4819 ± 0.0004 Å |
| c | 8.4552 ± 0.0001 Å |
| α | 90° |
| β | 116.314 ± 0.001° |
| γ | 90° |
| Cell volume | 1094.49 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections included in the refinement | 0.0572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200043 (current) | 2017-08-31 | cif/ hkl/ Adding structures of 2020876 via cif-deposit CGI script. |
2020876.cif 2020876.hkl |
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Users of the data should acknowledge the original authors of the
structural data.