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Information card for entry 4516273
Preview
| Coordinates | 4516273.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H52 Br4 O4 S4 |
|---|---|
| Calculated formula | C44 H52 Br4 O4 S4 |
| SMILES | Brc1cc2c(c(c1)Sc1cc(cc(Sc3cc(cc(c3OCCCCC)Sc3cc(cc(S2)c3OCCCCC)Br)Br)c1OCCCCC)Br)OCCCCC |
| 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 | 19.9445 ± 0.0014 Å |
| b | 15.5065 ± 0.001 Å |
| c | 17.0986 ± 0.0011 Å |
| α | 90° |
| β | 117.056 ± 0.002° |
| γ | 90° |
| Cell volume | 4709.4 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516273.cif |
| 231218 | 2019-11-22 | cif/ Adding structures of 4516271, 4516272, 4516273, 4516274, 4516275, 4516276, 4516277, 4516278 via cif-deposit CGI script. |
4516273.cif |
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Users of the data should acknowledge the original authors of the
structural data.