Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4124734
Preview
| Coordinates | 4124734.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C89 H89 N11 O13 |
|---|---|
| Calculated formula | C89 H89 N11 O13 |
| SMILES | O1N([C@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccc(cc1)CC(=O)O)c1ccc(cc1)C(=O)Nc1nc(ccc1)C)c1ccc(cc1)c1ccc(NC(=O)c2cc(OCCCCC)cc(OCCCCC)c2)cc1.O=C1NCc2ccc(cc2)COCc2nc(ccc2)COCc2ccc(cc2)CNC(=O)c2nc1ccc2.N#CC.N#CC.O1N([C@@H]([C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)CC(=O)O)c1ccc(cc1)C(=O)Nc1nc(ccc1)C)c1ccc(cc1)c1ccc(NC(=O)c2cc(OCCCCC)cc(OCCCCC)c2)cc1.O=C1NCc2ccc(cc2)COCc2nc(ccc2)COCc2ccc(cc2)CNC(=O)c2nc1ccc2.N#CC.N#CC |
| Title of publication | Orthogonal Recognition Processes Drive the Assembly and Replication of a [2]Rotaxane. |
| Authors of publication | Kosikova, Tamara; Hassan, Nurul Izzaty; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 51 |
| Pages of publication | 16074 - 16083 |
| a | 9.914 ± 0.005 Å |
| b | 11.77 ± 0.005 Å |
| c | 73.29 ± 0.03 Å |
| α | 90° |
| β | 92.402 ± 0.011° |
| γ | 90° |
| Cell volume | 8545 ± 7 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.4138 |
| Residual factor for significantly intense reflections | 0.2461 |
| Weighted residual factors for significantly intense reflections | 0.5209 |
| Weighted residual factors for all reflections included in the refinement | 0.5897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.218 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 173577 (current) | 2016-01-06 | cif/ Updating files of 4124733, 4124734 Original log message: Adding full bibliography for 4124733--4124734.cif. |
4124734.cif |
| 169903 | 2015-10-31 | cif/ Adding structures of 4124734 via cif-deposit CGI script. |
4124734.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.