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Information card for entry 2200114
Preview
| Coordinates | 2200114.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C H13 Br K N O7 |
|---|---|
| Calculated formula | C H13 Br K N O7 |
| SMILES | [Br-].[K]([OH2])([OH2])([OH2])[OH2].O.O=N(=O)C |
| Title of publication | Tetraaqua(nitromethane)potassium bromide monohydrate |
| Authors of publication | Willett, Roger D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 2 |
| Pages of publication | m53 - m54 |
| a | 6.8004 ± 0.0003 Å |
| b | 13.8358 ± 0.0005 Å |
| c | 10.8658 ± 0.0004 Å |
| α | 90° |
| β | 97.896 ± 0.001° |
| γ | 90° |
| Cell volume | 1012.66 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.04 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.