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Information card for entry 2242789
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| Coordinates | 2242789.cif |
|---|---|
| Structure factors | 2242789.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-Methylenebis(isoindoline-1,3-dione) |
|---|---|
| Formula | C17 H10 N2 O4 |
| Calculated formula | C17 H10 N2 O4 |
| SMILES | O=C1N(C(=O)c2c1cccc2)CN1C(=O)c2ccccc2C1=O |
| Title of publication | Conformational dimorphism of 2,2'-methylenebis(isoindoline-1,3-dione) |
| Authors of publication | Chia, Tze Shyang; Kwong, Huey Chong; Sim, Ai Jia; Ng, Weng Zhun; Wong, Qin Ai; Chidan Kumar, C. S.; Quah, Ching Kheng; Arafath, Md. Azharul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 49 - 52 |
| a | 26.296 ± 0.005 Å |
| b | 7.9996 ± 0.0015 Å |
| c | 16.987 ± 0.004 Å |
| α | 90° |
| β | 129.165 ± 0.01° |
| γ | 90° |
| Cell volume | 2770.5 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1471 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1226 |
| Weighted residual factors for all reflections included in the refinement | 0.1581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212638 (current) | 2018-12-18 | cif/ hkl/ Adding structures of 2242789 via cif-deposit CGI script. |
2242789.cif 2242789.hkl |
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Users of the data should acknowledge the original authors of the
structural data.