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Information card for entry 1544195
Preview
| Coordinates | 1544195.cif |
|---|---|
| Structure factors | 1544195.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,7-Dichloro-1<i>H</i>-indole-2,3-dione |
|---|---|
| Formula | C8 H3 Cl2 N O2 |
| Calculated formula | C8 H3 Cl2 N O2 |
| SMILES | Clc1c2C(=O)C(=O)Nc2c(Cl)cc1 |
| Title of publication | 4,7-Dichloro-1<i>H</i>-indole-2,3-dione |
| Authors of publication | Golen, James A.; Manke, David R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161485 |
| a | 3.8639 ± 0.001 Å |
| b | 13.933 ± 0.004 Å |
| c | 15.019 ± 0.004 Å |
| α | 90° |
| β | 93.313 ± 0.009° |
| γ | 90° |
| Cell volume | 807.2 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120.03 K |
| Number of distinct elements | 5 |
| 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 | 0.0278 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0596 |
| Weighted residual factors for all reflections included in the refinement | 0.0613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544195.cif 1544195.hkl |
| 186759 | 2016-09-24 | cif/ hkl/ Adding structures of 1544195 via cif-deposit CGI script. |
1544195.cif 1544195.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.