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Information card for entry 2011853
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| Coordinates | 2011853.cif |
|---|---|
| Structure factors | 2011853.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1,4,8,11-tetraazacyclotetradecane-2,9-dione-κ^4^N)nickel(II) dihydrate |
|---|---|
| Formula | C10 H22 N4 Ni O4 |
| Calculated formula | C10 H22 N4 Ni O4 |
| SMILES | C1N2C(=O)CC[NH]3[Ni]42N(CC3)C(=O)CC[NH]4C1.O.O |
| Title of publication | <i>trans</i>-Dioxocyclam (1,4,8,11-tetraazacyclotetradecane-2,9-dione) dihydrate and its Ni^II^ complex |
| Authors of publication | Hubin, Timothy J.; Tyryshkin, Nickolay; Alcock, Nathaniel W.; Busch, Daryle H. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 4 |
| Pages of publication | 359 - 362 |
| a | 20.861 ± 0.003 Å |
| b | 7.3385 ± 0.001 Å |
| c | 9.613 ± 0.0013 Å |
| α | 90° |
| β | 112.205 ± 0.002° |
| γ | 90° |
| Cell volume | 1362.5 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.107 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for all reflections included in the refinement | 0.153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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