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Information card for entry 4132037
Preview
| Coordinates | 4132037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H30 N4 O2 |
|---|---|
| Calculated formula | C38 H30 N4 O2 |
| SMILES | C(#N)c1cc(C#N)c(C#N)cc1C#N.c12cccc3c1c(ccc2)c1cccc2cccc3c12.O1CCCC1.O1CCCC1 |
| Title of publication | Solvatomechanical Bending of Organic Charge Transfer Cocrystal. |
| Authors of publication | Sun, Yanqiu; Lei, Yilong; Dong, Huanli; Zhen, Yonggang; Hu, Wenping |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 20 |
| Pages of publication | 6186 - 6189 |
| a | 13.039 ± 0.002 Å |
| b | 14.398 ± 0.002 Å |
| c | 7.8109 ± 0.001 Å |
| α | 90° |
| β | 97.6 ± 0.02° |
| γ | 90° |
| Cell volume | 1453.5 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.1574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242079 (current) | 2019-11-25 | cif/ Adding structures of 4132037 via cif-deposit CGI script. |
4132037.cif |
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Users of the data should acknowledge the original authors of the
structural data.