Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7220783
Preview
| Coordinates | 7220783.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H32 |
|---|---|
| Calculated formula | C44 H32 |
| SMILES | c1c2Cc3c4cccccc4c(c3)Cc3cc(c4cccccc34)Cc3c4cccccc4c(c3)Cc1c1cccccc21 |
| Title of publication | Supramolecular host-guest complexation of Lash's calix[4]azulene with tetraalkylammonium salts: binding and DFT computational studies |
| Authors of publication | Rahman, Shofiur; Zein, Ahmed; Dawe, Louise N.; Shamov, Grigory; Thordarson, Pall; Georghiou, Paris Elias |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 21.779 ± 0.011 Å |
| b | 4.904 ± 0.002 Å |
| c | 27.269 ± 0.012 Å |
| α | 90° |
| β | 97.075 ± 0.008° |
| γ | 90° |
| Cell volume | 2890 ± 2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1415 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.179 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 139285 (current) | 2015-06-17 | cif/ Adding structures of 7220783 via cif-deposit CGI script. |
7220783.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.