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Information card for entry 7712619
Preview
| Coordinates | 7712619.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H16 Br N3 |
|---|---|
| Calculated formula | C6 H16 Br N3 |
| SMILES | [Br-].[NH+]1(CN(CN(C1)C)C)C |
| Title of publication | Trimethyltriazacyclohexane Coordination Chemistry of Simple Rare-Earth Metal Salts |
| Authors of publication | Wedal, Justin C.; Ziller, Joseph W.; Evans, William J. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2023 |
| a | 6.6133 ± 0.0005 Å |
| b | 11.0336 ± 0.0009 Å |
| c | 12.9024 ± 0.0011 Å |
| α | 90° |
| β | 97.338 ± 0.005° |
| γ | 90° |
| Cell volume | 933.76 ± 0.13 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0657 |
| Weighted residual factors for all reflections included in the refinement | 0.07 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281880 (current) | 2023-03-15 | cif/ Adding structures of 7712619, 7712620, 7712621, 7712622, 7712623, 7712624, 7712625, 7712626 via cif-deposit CGI script. |
7712619.cif |
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Users of the data should acknowledge the original authors of the
structural data.