Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554771
Preview
| Coordinates | 1554771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C81 H42.7 N O5.85 S2 |
|---|---|
| Calculated formula | C81 H42.7 N O5.85 S2 |
| SMILES | O[C@@H]1c2c3c4c5c6c7c8c9c%10c7c7c%11c%12c%10c%10c%13c9c9c%14c8c8c6c4c4c6c8c%14c8c%14c9c%13c9c%13c%10c%12c%10c%12c%11c(c57)c3c1c%12[C@@H](O)c%10c%13[C@@H](O)c9c%14c1c8c6c(c24)c2C(=O)N(Cc12)c1ccc(cc1)C(C)(C)C.OCC[C@H]1[C@@H]2C[C@H](CC1)C2(C)C.S=C=S.O.O[C@H]1c2c3c4c5c6c7c8c9c%10c7c7c%11c%12c%10c%10c%13c9c9c%14c8c8c6c4c4c6c8c%14c8c%14c9c%13c9c%13c%10c%12c%10c%12c%11c(c57)c3c1c%12[C@H](O)c%10c%13[C@H](O)c9c%14c1c8c6c(c24)c2C(=O)N(Cc12)c1ccc(cc1)C(C)(C)C.OCC[C@@H]1[C@H]2C[C@@H](CC1)C2(C)C.S=C=S.O |
| Title of publication | Synthesis of an open-cage fullerene-based unidirectional H-bonding network and its coordination with titanium |
| Authors of publication | Zhang, Hao; Su, Jie; Pan, Changwang; Lu, Xing; Gan, Liangbing |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 1397 |
| a | 10.4366 ± 0.0001 Å |
| b | 16.3952 ± 0.0003 Å |
| c | 16.824 ± 0.0003 Å |
| α | 110.869 ± 0.001° |
| β | 99.019 ± 0.001° |
| γ | 100.619 ± 0.001° |
| Cell volume | 2565.14 ± 0.08 Å3 |
| Cell temperature | 180 ± 0.1 K |
| Ambient diffraction temperature | 180 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0856 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.1924 |
| Weighted residual factors for all reflections included in the refinement | 0.197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238110 (current) | 2019-11-24 | cif/ Adding structures of 1554768, 1554769, 1554770, 1554771, 1554772 via cif-deposit CGI script. |
1554771.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.