Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7226736
Preview
| Coordinates | 7226736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H34 N6 O2 |
|---|---|
| Calculated formula | C48 H34 N6 O2 |
| SMILES | C1(=O)NCc2ccc(cc2)C#Cc2nc(ccc2)C#Cc2ccc(cc2)CNC(=O)NCc2ccc(cc2)C#Cc2nc(ccc2)C#Cc2ccc(cc2)CN1 |
| Title of publication | Pyridyl-phenylethynylene Bis-Urea Macrocycle: Self-assembly and Utility as a Nanoreactor for the Selective Photoreaction of Isoprene |
| Authors of publication | Salpage, Sahan R.; Xu, Yuewen; Som, Bozumeh; Sindt, Ammon J.; Smith, Mark D.; Shimizu, Linda S. |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 19.711 ± 0.005 Å |
| b | 8.983 ± 0.002 Å |
| c | 26.52 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4695.7 ± 1.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0909 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1732 |
| Weighted residual factors for all reflections included in the refinement | 0.1868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187016 (current) | 2016-10-07 | cif/ Adding structures of 7226736, 7226737 via cif-deposit CGI script. |
7226736.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.