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Information card for entry 7118763
Preview
| Coordinates | 7118763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C75 H81 Cl9 N6 O8 S2 |
|---|---|
| Calculated formula | C75 H81 Cl9 N6 O8 S2 |
| Title of publication | endo-Functionalized molecular tubes: selective encapsulation of neutral molecules in non-polar media. |
| Authors of publication | Huang, Guobao; Valkonen, Arto; Rissanen, Kari; Jiang, Wei |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 58 |
| Pages of publication | 9078 - 9081 |
| a | 12.1788 ± 0.0004 Å |
| b | 13.6793 ± 0.0005 Å |
| c | 24.891 ± 0.0006 Å |
| α | 89.173 ± 0.002° |
| β | 85.674 ± 0.002° |
| γ | 65.484 ± 0.003° |
| Cell volume | 3761.5 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7118763.cif |
| 185101 | 2016-08-07 | cif/ Updating files of 7118763 Original log message: Adding full bibliography for 7118763.cif. |
7118763.cif |
| 176488 | 2016-02-17 | cif/ Adding structures of 7118763 via cif-deposit CGI script. |
7118763.cif |
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Users of the data should acknowledge the original authors of the
structural data.