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Information card for entry 1552299
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| Coordinates | 1552299.cif |
|---|---|
| Structure factors | 1552299.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(3,5-Dichlorophenyl)benzene-1,2-diol |
|---|---|
| Formula | C12 H8 Cl2 O2 |
| Calculated formula | C12 H8 Cl2 O2 |
| SMILES | Clc1cc(cc(Cl)c1)c1c(O)c(O)ccc1 |
| Title of publication | 3-(3,5-Dichlorophenyl)benzene-1,2-diol |
| Authors of publication | Dhakal, Ram; Parkin, Sean; Lehmler, Hans-Joachim |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 9 |
| Pages of publication | x191202 |
| a | 6.2198 ± 0.0003 Å |
| b | 16.9271 ± 0.0008 Å |
| c | 10.446 ± 0.0005 Å |
| α | 90° |
| β | 101.013 ± 0.003° |
| γ | 90° |
| Cell volume | 1079.53 ± 0.09 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218070 (current) | 2019-09-07 | cif/ hkl/ Adding structures of 1552299 via cif-deposit CGI script. |
1552299.cif 1552299.hkl |
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