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Information card for entry 2242255
Preview
| Coordinates | 2242255.cif |
|---|---|
| Structure factors | 2242255.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Chloro-1-phenylindoline-2,3-dione |
|---|---|
| Formula | C14 H8 Cl N O2 |
| Calculated formula | C14 H8 Cl N O2 |
| SMILES | Clc1cc2N(c3ccccc3)C(=O)C(=O)c2cc1 |
| Title of publication | 6-Chloro-1-phenylindoline-2,3-dione: absolute structure, non-linear optical and charge-transport properties |
| Authors of publication | Wang, Bing; Lu, Qing; Fang, Qi; Zhang, Ting-ting; Jin, Ying-ying |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 908 - 912 |
| a | 6.819 ± 0.0003 Å |
| b | 7.7062 ± 0.0003 Å |
| c | 21.7492 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1142.89 ± 0.08 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0348 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242255.cif 2242255.hkl |
| 199214 | 2017-07-25 | cif/ hkl/ Adding structures of 2242255 via cif-deposit CGI script. |
2242255.cif 2242255.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.