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Information card for entry 1564916
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| Coordinates | 1564916.cif |
|---|---|
| Structure factors | 1564916.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl 4,5-dichlorophthalate |
|---|---|
| Formula | C10 H8 Cl2 O4 |
| Calculated formula | C10 H8 Cl2 O4 |
| SMILES | Clc1cc(c(cc1Cl)C(=O)OC)C(=O)OC |
| Title of publication | Dimethyl 4,5-dichlorophthalate |
| Authors of publication | Hickstein, Daniel D.; Reinheimer, Eric W.; Johnson, Adam R.; O'Leary, Daniel J. |
| Journal of publication | IUCrData |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | x211043 |
| a | 7.0204 ± 0.0006 Å |
| b | 7.7661 ± 0.0006 Å |
| c | 10.5392 ± 0.0008 Å |
| α | 97.733 ± 0.001° |
| β | 109.293 ± 0.001° |
| γ | 90.217 ± 0.001° |
| Cell volume | 536.69 ± 0.07 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 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 | 0.0274 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0731 |
| 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 |
|---|---|---|---|
| 269944 (current) | 2021-10-14 | cif/ hkl/ Adding structures of 1564916 via cif-deposit CGI script. |
1564916.cif 1564916.hkl |
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Users of the data should acknowledge the original authors of the
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