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Information card for entry 2002919
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| Coordinates | 2002919.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | p-phenylenediamine.2 phenol |
|---|---|
| Chemical name | (1,4-diaminobenzene).2(hydroxybenzene) |
| Formula | C18 H20 N2 O2 |
| Calculated formula | C18 H20 N2 O2 |
| SMILES | Oc1ccccc1.Oc1ccccc1.Nc1ccc(cc1)N |
| Title of publication | Supramolecular Alcohol–Amine Crystals and Their Hydrogen-Bond Patterns |
| Authors of publication | Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 5 |
| Pages of publication | 695 - 704 |
| a | 18.281 ± 0.0018 Å |
| b | 5.379 ± 0.0005 Å |
| c | 8.155 ± 0.0008 Å |
| α | 90° |
| β | 91.25 ± 0.009° |
| γ | 90° |
| Cell volume | 801.72 ± 0.13 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.132 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections | 0.138 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Goodness-of-fit parameter for all reflections | 1.059 |
| Goodness-of-fit parameter for significantly intense reflections | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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