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Information card for entry 1554217
Preview
| Coordinates | 1554217.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 6a |
|---|---|
| Chemical name | 6a |
| Formula | C48 H58 N2 O6 S2 |
| Calculated formula | C48 H58 N2 O6 S2 |
| SMILES | c12c3c4c5c6c1c1c(c(c6sc5c(c(c4sc3c(c(c2nc1c1ccccn1)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC |
| Title of publication | Driving π-plane to π-bowl through lateral coordination at room temperature |
| Authors of publication | Geng, Ruili; Hou, Xueqing; Sun, Yantao; Yan, Chaoxian; Wu, Yuewei; Zhang, Hao-Li; Shao, Xiangfeng |
| Journal of publication | Materials Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | 1456 |
| a | 7.9035 ± 0.0002 Å |
| b | 17.3632 ± 0.0005 Å |
| c | 30.8922 ± 0.001 Å |
| α | 90° |
| β | 93.818 ± 0.001° |
| γ | 90° |
| Cell volume | 4229.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237032 (current) | 2019-11-24 | cif/ Adding structures of 1554217, 1554218, 1554219, 1554220 via cif-deposit CGI script. |
1554217.cif |
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Users of the data should acknowledge the original authors of the
structural data.