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Information card for entry 1551060
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| Coordinates | 1551060.cif |
|---|---|
| Structure factors | 1551060.hkl |
| Original IUCr paper | HTML |
| Common name | 2,3-Dichloro-3',4'-dihydroxybiphenyl |
|---|---|
| Chemical name | 4-(2,3-Dichlorophenyl)benzene-1,2-diol |
| Formula | C12 H8 Cl2 O2 |
| Calculated formula | C12 H8 Cl2 O2 |
| SMILES | Oc1cc(c2c(Cl)c(Cl)ccc2)ccc1O |
| Title of publication | 2,3-Dichloro-3',4'-dihydroxybiphenyl |
| Authors of publication | Dhakal, Ram; Parkin, Sean; Lehmler, Hans-Joachim |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | x190662 |
| a | 6.8542 ± 0.0004 Å |
| b | 19.9526 ± 0.0011 Å |
| c | 7.6704 ± 0.0004 Å |
| α | 90° |
| β | 95.762 ± 0.003° |
| γ | 90° |
| Cell volume | 1043.7 ± 0.1 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| 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 | 0.0776 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.0678 |
| Weighted residual factors for all reflections included in the refinement | 0.0741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215177 (current) | 2019-05-15 | cif/ hkl/ Adding structures of 1551060 via cif-deposit CGI script. |
1551060.cif 1551060.hkl |
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Users of the data should acknowledge the original authors of the
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