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Information card for entry 4130844
Preview
| Coordinates | 4130844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H6 O4 |
|---|---|
| Calculated formula | C8 H6 O4 |
| SMILES | C(=O)(c1ccc(C(=O)O)cc1)O |
| Title of publication | Shape-Memory and Self-Healing Effects in Mechanosalient Molecular Crystals. |
| Authors of publication | Karothu, Durga Prasad; Weston, James; Desta, Israel Tilahun; Naumov, Panče |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 40 |
| Pages of publication | 13298 - 13306 |
| a | 3.7793 ± 0.0006 Å |
| b | 6.4791 ± 0.001 Å |
| c | 7.404 ± 0.0011 Å |
| α | 82.942 ± 0.002° |
| β | 81.006 ± 0.002° |
| γ | 88.982 ± 0.002° |
| Cell volume | 177.71 ± 0.05 Å3 |
| Cell temperature | 390 ± 2 K |
| Ambient diffraction temperature | 389.99 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.1174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241203 (current) | 2019-11-25 | cif/ Adding structures of 4130844 via cif-deposit CGI script. |
4130844.cif |
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Users of the data should acknowledge the original authors of the
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