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Information card for entry 2000643
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| Coordinates | 2000643.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | cyclen |
|---|---|
| Chemical name | 1,4,7,10-tetrazacyclododecane |
| Formula | C8 H26 N4 O3 |
| Calculated formula | C8 H26 N4 O3 |
| SMILES | N1CCNCCNCCNCC1.O.O.O |
| Title of publication | Structure of 1,4,7,10-tetraazacyclododecane trihydrate |
| Authors of publication | Reibenspies, J. H. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1992 |
| Journal volume | 48 |
| Journal issue | 9 |
| Pages of publication | 1717 - 1718 |
| a | 16.636 ± 0.004 Å |
| b | 16.873 ± 0.003 Å |
| c | 8.881 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2492.9 ± 0.9 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 68 |
| Hermann-Mauguin space group symbol | C c c a :2 |
| Hall space group symbol | -C 2a 2ac |
| Residual factor for all reflections | 0.0715 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for all reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.0586 |
| Goodness-of-fit parameter for all reflections | 1.302 |
| Goodness-of-fit parameter for significantly intense reflections | 1.452 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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