Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543224
Preview
| Coordinates | 1543224.cif |
|---|---|
| Structure factors | 1543224.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Chloro-1<i>H</i>-indole-2,3-dione |
|---|---|
| Formula | C8 H4 Cl N O2 |
| Calculated formula | C8 H4 Cl N O2 |
| SMILES | Clc1c2C(=O)C(=O)Nc2ccc1 |
| Title of publication | 4-Chloro-1<i>H</i>-indole-2,3-dione |
| Authors of publication | Juma, Rashid M.; Golen, James A.; Manke, David R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160689 |
| a | 8.2745 ± 0.0008 Å |
| b | 6.0367 ± 0.0006 Å |
| c | 14.8609 ± 0.0014 Å |
| α | 90° |
| β | 104.746 ± 0.005° |
| γ | 90° |
| Cell volume | 717.86 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120.06 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182423 (current) | 2016-04-30 | cif/ hkl/ Adding structures of 1543224 via cif-deposit CGI script. |
1543224.cif 1543224.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.