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Information card for entry 1542529
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| Coordinates | 1542529.cif |
|---|---|
| Structure factors | 1542529.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Bromo-1<i>H</i>-indole-2,3-dione |
|---|---|
| Formula | C8 H4 Br N O2 |
| Calculated formula | C8 H4 Br N O2 |
| SMILES | Brc1cccc2C(=O)C(=O)Nc12 |
| Title of publication | 7-Bromo-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 | 2 |
| Pages of publication | x160268 |
| a | 3.832 ± 0.0007 Å |
| b | 13.072 ± 0.002 Å |
| c | 15.004 ± 0.003 Å |
| α | 90° |
| β | 91.917 ± 0.007° |
| γ | 90° |
| Cell volume | 751.2 ± 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 | 0.0344 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| 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. |
1542529.cif 1542529.hkl |
| 176770 | 2016-02-20 | cif/ hkl/ Adding structures of 1542529 via cif-deposit CGI script. |
1542529.cif 1542529.hkl |
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Users of the data should acknowledge the original authors of the
structural data.