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Information card for entry 2105294
Preview
| Coordinates | 2105294.cif |
|---|---|
| Structure factors | 2105294.hkl |
| Original IUCr paper | HTML |
| Formula | C5 H15 I2 Mn N O5 |
|---|---|
| Calculated formula | C5 H15 I2 Mn N O5 |
| SMILES | [Mn](I)(OC(=O)[C@@H]1CCC[NH2+]1)([OH2])([OH2])([OH2])[O]=C(O[Mn]([OH2])([OH2])([OH2])I)[C@@H]1CCC[NH2+]1.[I-].[I-] |
| Title of publication | Structures from Mn<i>X</i>~2~ and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers |
| Authors of publication | Lamberts, Kevin; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | 610 - 618 |
| a | 8.1264 ± 0.0018 Å |
| b | 11.867 ± 0.003 Å |
| c | 13.727 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1323.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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