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Information card for entry 7228807
Preview
| Coordinates | 7228807.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C73 H91 I4 N3 O11 |
|---|---|
| Calculated formula | C73 H91 I4 N3 O11 |
| 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 | 22.1144 ± 0.0011 Å |
| b | 22.3258 ± 0.0017 Å |
| c | 17.2116 ± 0.0006 Å |
| α | 90° |
| β | 101.036 ± 0.004° |
| γ | 90° |
| Cell volume | 8340.6 ± 0.8 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.13 |
| Residual factor for significantly intense reflections | 0.101 |
| Weighted residual factors for significantly intense reflections | 0.2903 |
| Weighted residual factors for all reflections included in the refinement | 0.3324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
7228807.cif |
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Users of the data should acknowledge the original authors of the
structural data.