Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516275
Preview
| Coordinates | 4516275.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H68 Br4 O4 S4 |
|---|---|
| Calculated formula | C52 H68 Br4 O4 S4 |
| SMILES | Brc1cc2Sc3cc(Br)cc(Sc4c(OCCCCCCC)c(Sc5cc(Br)cc(Sc(c2OCCCCCCC)c1)c5OCCCCCCC)cc(Br)c4)c3OCCCCCCC |
| Title of publication | Halogen Interactions in Macrocyclic Thiacalix[4]arene Systems |
| Authors of publication | Yamada, Manabu; Hamada, Fumio |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 4 |
| Pages of publication | 1889 |
| a | 9.8299 ± 0.0015 Å |
| b | 17.253 ± 0.003 Å |
| c | 18.068 ± 0.003 Å |
| α | 102.319 ± 0.004° |
| β | 104.777 ± 0.004° |
| γ | 101.482 ± 0.005° |
| Cell volume | 2788.5 ± 0.8 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.2837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516275.cif |
| 231218 | 2019-11-22 | cif/ Adding structures of 4516271, 4516272, 4516273, 4516274, 4516275, 4516276, 4516277, 4516278 via cif-deposit CGI script. |
4516275.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.