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Information card for entry 1542532
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| Coordinates | 1542532.cif |
|---|---|
| Structure factors | 1542532.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Bromo-1<i>H</i>-indole-2,3-dione |
|---|---|
| Formula | C8 H4 Br N O2 |
| Calculated formula | C8 H4 Br N O2 |
| SMILES | Brc1c2C(=O)C(=O)Nc2ccc1 |
| Title of publication | 4-Bromo-1<i>H</i>-indole-2,3-dione |
| Authors of publication | Huang, Haobo; Golen, James A.; Manke, David R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 2 |
| Pages of publication | x160007 |
| a | 7.3655 ± 0.0011 Å |
| b | 13.689 ± 0.002 Å |
| c | 7.2866 ± 0.0012 Å |
| α | 90° |
| β | 93.378 ± 0.005° |
| γ | 90° |
| Cell volume | 733.4 ± 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 | 0.0209 |
| Residual factor for significantly intense reflections | 0.0185 |
| Weighted residual factors for significantly intense reflections | 0.0477 |
| Weighted residual factors for all reflections included in the refinement | 0.0493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542532.cif 1542532.hkl |
| 176773 | 2016-02-20 | cif/ hkl/ Adding structures of 1542532 via cif-deposit CGI script. |
1542532.cif 1542532.hkl |
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Users of the data should acknowledge the original authors of the
structural data.