Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7118506
Preview
| Coordinates | 7118506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H43 Cl3 O8 |
|---|---|
| Calculated formula | C38 H43 Cl3 O8 |
| SMILES | O(c1c2Cc3c(OC)c(Cc4c(OC)cc(OC)c(Cc5c(OCC)ccc(c(cc1)c2)c5)c4OC)c(OC)cc3OC)CC.ClC(Cl)Cl |
| Title of publication | The synthesis, structure, and molecular recognition properties of a [2]calix[1]biphenyl-type hybrid[3]arene. |
| Authors of publication | Zhou, Jiong; Yang, Jie; Hua, Bin; Shao, Li; Zhang, Zhihua; Yu, Guocan |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 8 |
| Pages of publication | 1622 - 1624 |
| a | 28.118 ± 0.0013 Å |
| b | 14.1732 ± 0.0006 Å |
| c | 19.5603 ± 0.0011 Å |
| α | 90° |
| β | 106.288 ± 0.005° |
| γ | 90° |
| Cell volume | 7482.3 ± 0.7 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| 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 | 0.0987 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118506.cif |
| 174639 | 2016-01-21 | cif/ Adding structures of 7118506 via cif-deposit CGI script. |
7118506.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.