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Information card for entry 7228803
Preview
| Coordinates | 7228803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C65 H69 Br4 Cl3 O8 |
|---|---|
| Calculated formula | C65 H69 Br4 Cl3 O8 |
| 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 | 14.4249 ± 0.0002 Å |
| b | 25.2475 ± 0.0003 Å |
| c | 17.8123 ± 0.0003 Å |
| α | 90° |
| β | 100.836 ± 0.0016° |
| γ | 90° |
| Cell volume | 6371.43 ± 0.16 Å3 |
| Cell temperature | 170 ± 0.1 K |
| Ambient diffraction temperature | 170 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0772 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1325 |
| Weighted residual factors for all reflections included in the refinement | 0.1495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199418 (current) | 2017-08-01 | cif/ Adding structures of 7228802, 7228803, 7228804, 7228805, 7228806, 7228807, 7228808 via cif-deposit CGI script. |
7228803.cif |
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Users of the data should acknowledge the original authors of the
structural data.