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Information card for entry 7228808
Preview
| Coordinates | 7228808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78.5 H100.5 I4 N3.5 O11.5 |
|---|---|
| Calculated formula | C78.5 H100.5 I4 N3.5 O11.5 |
| 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 | 16.7987 ± 0.0004 Å |
| b | 20.0128 ± 0.0004 Å |
| c | 24.3284 ± 0.0007 Å |
| α | 90.053 ± 0.002° |
| β | 92.142 ± 0.002° |
| γ | 97.4128 ± 0.0019° |
| Cell volume | 8104.8 ± 0.3 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 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 | 0.1307 |
| Residual factor for significantly intense reflections | 0.0935 |
| Weighted residual factors for significantly intense reflections | 0.2546 |
| Weighted residual factors for all reflections included in the refinement | 0.3063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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 |
|---|---|---|---|
| 199418 (current) | 2017-08-01 | cif/ Adding structures of 7228802, 7228803, 7228804, 7228805, 7228806, 7228807, 7228808 via cif-deposit CGI script. |
7228808.cif |
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Users of the data should acknowledge the original authors of the
structural data.