Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545960
Preview
| Coordinates | 1545960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H24 N12 O7 |
|---|---|
| Calculated formula | C39 H24 N12 O7 |
| SMILES | O1c2nnc(Oc3ccc4c(c3)ccc(Oc3nnc(Oc5ccc6cc(Oc7nnc(Oc8cc9ccc1cc9cc8)nn7)ccc6c5)nn3)c4)nn2.O=C(C)C |
| Title of publication | O6-Corona[6]arenes with Expanded Cavities for Specific Complexation with C70. |
| Authors of publication | Lu, Yao; Fu, Zhan-Da; Guo, Qing-Hui; Wang, Mei-Xiang |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 7 |
| Pages of publication | 1590 - 1593 |
| a | 27.36 ± 0.006 Å |
| b | 6.8093 ± 0.0014 Å |
| c | 25.381 ± 0.005 Å |
| α | 90° |
| β | 112.41 ± 0.03° |
| γ | 90° |
| Cell volume | 4371.4 ± 1.8 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 4 |
| 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 | 0.1325 |
| Residual factor for significantly intense reflections | 0.1059 |
| Weighted residual factors for significantly intense reflections | 0.3007 |
| Weighted residual factors for all reflections included in the refinement | 0.3263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196093 (current) | 2017-05-05 | cif/ Adding structures of 1545960 via cif-deposit CGI script. |
1545960.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.