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Information card for entry 4516276
Preview
| Coordinates | 4516276.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H76 Br4 O4 S4 |
|---|---|
| Calculated formula | C56 H76 Br4 O4 S4 |
| Title of publication | Halogen Interactions in Macrocyclic Thiacalix[4]arene Systems |
| Authors of publication | Yamada, Manabu; Hamada, Fumio |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 4 |
| Pages of publication | 1889 |
| a | 9.9105 ± 0.0005 Å |
| b | 18.2692 ± 0.001 Å |
| c | 18.3716 ± 0.0014 Å |
| α | 68.024 ± 0.001° |
| β | 79.287 ± 0.002° |
| γ | 74.945 ± 0.002° |
| Cell volume | 2964.1 ± 0.3 Å3 |
| Cell temperature | 140 K |
| Ambient diffraction temperature | 140 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 | 0.1219 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1424 |
| Weighted residual factors for all reflections included in the refinement | 0.2081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231218 (current) | 2019-11-22 | cif/ Adding structures of 4516271, 4516272, 4516273, 4516274, 4516275, 4516276, 4516277, 4516278 via cif-deposit CGI script. |
4516276.cif |
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Users of the data should acknowledge the original authors of the
structural data.