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Information card for entry 1567229
Preview
| Coordinates | 1567229.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H8 F2 O2 |
|---|---|
| Calculated formula | C14 H8 F2 O2 |
| SMILES | C(=O)(c1ccc(cc1)F)C(=O)c1ccc(cc1)F |
| Title of publication | Flexible organic crystals. Understanding the tractable co-existence of elastic and plastic bending |
| Authors of publication | Divya, Indira S.; Saravanan, Kandasamy; Haseba, Shodai; Sasaki, Toshiyuki; Koshima, Hideko; Wozniak, Krzysztof; Varughese, Sunil |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 6.1423 ± 0.0003 Å |
| b | 23.2488 ± 0.0014 Å |
| c | 4.0149 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 573.33 ± 0.05 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276575 (current) | 2022-07-06 | cif/ Adding structures of 1567229 via cif-deposit CGI script. |
1567229.cif |
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Users of the data should acknowledge the original authors of the
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