Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7228804
Preview
| Coordinates | 7228804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C76 H100 I4 O12 S4 |
|---|---|
| Calculated formula | C76 H100 I4 O12 S4 |
| Title of publication | Halogen-Bonded Solvates of Tetrahaloethynyl Cavitands |
| Authors of publication | Turunen, Lotta; Pan, Fangfang; Beyeh, Ngong Kodiah; Cetina, Mario; Trant, John; Ras, Robin H.A.; Rissanen, Kari |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 12.8712 ± 0.0005 Å |
| b | 16.8782 ± 0.0007 Å |
| c | 20.3485 ± 0.0012 Å |
| α | 111.18 ± 0.005° |
| β | 95.315 ± 0.004° |
| γ | 99.321 ± 0.003° |
| Cell volume | 4012.3 ± 0.4 Å3 |
| Cell temperature | 120.01 ± 0.1 K |
| Ambient diffraction temperature | 120.01 ± 0.1 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 all reflections | 0.1471 |
| Residual factor for significantly intense reflections | 0.092 |
| Weighted residual factors for significantly intense reflections | 0.2372 |
| Weighted residual factors for all reflections included in the refinement | 0.2885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228804.cif |
| 199418 | 2017-08-01 | cif/ Adding structures of 7228802, 7228803, 7228804, 7228805, 7228806, 7228807, 7228808 via cif-deposit CGI script. |
7228804.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.