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Information card for entry 2005180
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| Coordinates | 2005180.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2,2'-biphenol monohydrate |
|---|---|
| Formula | C12 H12 O3 |
| Calculated formula | C12 H12 O3 |
| SMILES | Oc1ccccc1c1ccccc1O.O |
| Title of publication | 2,2'-Biphenol Monohydrate |
| Authors of publication | Chen, X.-M.; Luo, G.-B.; Tong, M.-L.; Zhou, Z.-Y. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 1727 - 1729 |
| a | 9.808 ± 0.001 Å |
| b | 11.591 ± 0.002 Å |
| c | 17.86 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2030.4 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0772 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for all reflections | 0.1422 |
| Weighted residual factors for significantly intense reflections | 0.1211 |
| Goodness-of-fit parameter for all reflections | 1.022 |
| Goodness-of-fit parameter for significantly intense reflections | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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