Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7056662
Preview
| Coordinates | 7056662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | thread-1,5-fenil |
|---|---|
| Chemical name | '1,2-bis(aminocarbonyl-(3'-phenyl)-(1'(tert-butyl)-1H-pyrazole-5'-il)ethane' |
| Formula | C30 H36 N6 O2 |
| Calculated formula | C30 H36 N6 O2 |
| SMILES | O=C(NCCNC(=O)c1n(nc(c1)c1ccccc1)C(C)(C)C)c1n(nc(c2ccccc2)c1)C(C)(C)C |
| Title of publication | Competition Between the Donor and Acceptor Hydrogen Bonds of the Threads in the Formation of [2]Rotaxane by Clipping Reaction |
| Authors of publication | Martins, Marcos A. P.; Zimmer, Geórgia Cristiane; Rodrigues, Leticia V.; Orlando, Tainára; Buriol, Lilian; Alajarin, Mateo; Berna, Jose; Frizzo, Clarissa Piccinin; Bonacorso, Helio Gauze; Zanatta, Nilo |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 22 |
| Pages of publication | 13303 - 13318 |
| a | 13.0096 ± 0.001 Å |
| b | 18.5432 ± 0.0014 Å |
| c | 12.0412 ± 0.0009 Å |
| α | 90° |
| β | 100.744 ± 0.003° |
| γ | 90° |
| Cell volume | 2853.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1086 |
| Residual factor for significantly intense reflections | 0.0996 |
| Weighted residual factors for significantly intense reflections | 0.3381 |
| Weighted residual factors for all reflections included in the refinement | 0.3454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.176 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7056662.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7056662.cif |
| 201683 | 2017-10-05 | cif/ Adding structures of 7056659, 7056660, 7056661, 7056662 via cif-deposit CGI script. |
7056662.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.