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Information card for entry 2100235
Preview
| Coordinates | 2100235.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Quinol:dimethylpiperazine |
|---|---|
| Formula | C12 H20 N2 O2 |
| Calculated formula | C12 H20 N2 O2 |
| SMILES | Oc1ccc(cc1)O.CN1CCN(CC1)C |
| Title of publication | Formation of quinol co-crystals with hydrogen-bond acceptors |
| Authors of publication | Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 1 |
| Pages of publication | 46 - 57 |
| a | 8.962 ± 0.0008 Å |
| b | 9.4944 ± 0.0008 Å |
| c | 14.7119 ± 0.0013 Å |
| α | 90.501 ± 0.002° |
| β | 92.919 ± 0.002° |
| γ | 99.664 ± 0.002° |
| Cell volume | 1232.26 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1148 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.1436 |
| Weighted residual factors for all reflections included in the refinement | 0.1615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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.