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Information card for entry 1544228
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| Coordinates | 1544228.cif |
|---|---|
| Structure factors | 1544228.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,7-Dichloro-1<i>H</i>-indole-2,3-dione |
|---|---|
| Formula | C8 H3 Cl2 N O2 |
| Calculated formula | C8 H3 Cl2 N O2 |
| SMILES | Clc1cc2C(=O)C(=O)Nc2c(Cl)c1 |
| Title of publication | 5,7-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 | x161510 |
| a | 11.0789 ± 0.0017 Å |
| b | 4.9866 ± 0.0008 Å |
| c | 15.049 ± 0.002 Å |
| α | 90° |
| β | 108.041 ± 0.007° |
| γ | 90° |
| Cell volume | 790.5 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120.15 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 | 0.0396 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186861 (current) | 2016-10-01 | cif/ hkl/ Adding structures of 1544228 via cif-deposit CGI script. |
1544228.cif 1544228.hkl |
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Users of the data should acknowledge the original authors of the
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