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Information card for entry 4516274
Preview
| Coordinates | 4516274.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H60 Br4 O4 S4 |
|---|---|
| Calculated formula | C48 H60 Br4 O4 S4 |
| SMILES | Brc1cc2Sc3cc(Br)cc(Sc4c(OCCCCCC)c(Sc5cc(Br)cc(Sc(c2OCCCCCC)c1)c5OCCCCCC)cc(Br)c4)c3OCCCCCC |
| 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 | 11.4552 ± 0.0004 Å |
| b | 13.7098 ± 0.0006 Å |
| c | 32.1984 ± 0.001 Å |
| α | 90° |
| β | 95.2444 ± 0.0012° |
| γ | 90° |
| Cell volume | 5035.5 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 significantly intense reflections | 0.0389 |
| Weighted residual factors for all reflections included in the refinement | 0.0827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4516274.cif |
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Users of the data should acknowledge the original authors of the
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