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Information card for entry 1542880
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| Coordinates | 1542880.cif |
|---|---|
| Structure factors | 1542880.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 7-Iodoisatin |
|---|---|
| Chemical name | 7-Iodo-1<i>H</i>-indole-2,3-dione |
| Formula | C8 H4 I N O2 |
| Calculated formula | C8 H4 I N O2 |
| SMILES | Ic1cccc2C(=O)C(=O)Nc12 |
| Title of publication | 7-Iodo-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 | 3 |
| Pages of publication | x160412 |
| a | 4.0896 ± 0.0003 Å |
| b | 13.2139 ± 0.001 Å |
| c | 15.1946 ± 0.0011 Å |
| α | 90° |
| β | 92.325 ± 0.004° |
| γ | 90° |
| Cell volume | 820.43 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 295.85 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 | 0.0398 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1542880.cif 1542880.hkl |
| 181861 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542880.cif 1542880.hkl |
| 178207 | 2016-03-15 | cif/ hkl/ Adding structures of 1542880 via cif-deposit CGI script. |
1542880.cif 1542880.hkl |
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Users of the data should acknowledge the original authors of the
structural data.