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Information card for entry 1543254
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| Coordinates | 1543254.cif |
|---|---|
| Structure factors | 1543254.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,6-Dichloro-1<i>H</i>-indole-2,3-dione |
|---|---|
| Formula | C8 H3 Cl2 N O2 |
| Calculated formula | C8 H3 Cl2 N O2 |
| SMILES | Clc1c2c(NC(=O)C2=O)cc(Cl)c1 |
| Title of publication | 4,6-Dichloro-1<i>H</i>-indole-2,3-dione |
| Authors of publication | Mastrolia, Ronald J.; Golen, James A.; Manke, David R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160695 |
| a | 8.6253 ± 0.0019 Å |
| b | 7.125 ± 0.0016 Å |
| c | 26.289 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1615.6 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120.02 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182571 (current) | 2016-05-05 | cif/ hkl/ Adding structures of 1543254 via cif-deposit CGI script. |
1543254.cif 1543254.hkl |
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Users of the data should acknowledge the original authors of the
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