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Information card for entry 7700033
Preview
| Coordinates | 7700033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H48 Cl N3 O3 |
|---|---|
| Calculated formula | C21 H48 Cl N3 O3 |
| Title of publication | Structural, theoretical and spectroscopic studies of the dichloride hexahydrate cube [Cl2(H2O)6]2− |
| Authors of publication | Butchard, James R.; Curnow, Owen J.; Garrett, David J.; Maclagan, Robert G. A. R.; Libowitzky, Eugen; Piccoli, Paula M. B.; Schultz, Arthur J. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 38 |
| Pages of publication | 11765 |
| a | 9.9248 ± 0.0006 Å |
| b | 10.1879 ± 0.0006 Å |
| c | 13.121 ± 0.0007 Å |
| α | 82.683 ± 0.003° |
| β | 81.063 ± 0.003° |
| γ | 88.233 ± 0.003° |
| Cell volume | 1299.84 ± 0.13 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0427 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.