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Information card for entry 4509966
Preview
| Coordinates | 4509966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H24 Cl N O4 S |
|---|---|
| Calculated formula | C24 H24 Cl N O4 S |
| SMILES | [C@H]([C@H](c1ccccc1)[NH3+])(c1ccccc1)O.c1(c(c2ccccc2s1)Cl)C(=O)[O-].CO |
| Title of publication | Preparation and Guest Release Properties of Supramolecular 3-Chlorobenzo[b]thiophene Heterocyclic Host Complex |
| Authors of publication | Wakabayashi, Takashi; Amako, Tomoyuki; Tabata, Hideyuki; Kuroda, Reiko; Imai, Yoshitane |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 32 |
| a | 28.575 ± 0.003 Å |
| b | 5.6644 ± 0.0007 Å |
| c | 13.5525 ± 0.0016 Å |
| α | 90° |
| β | 93.238 ± 0.002° |
| γ | 90° |
| Cell volume | 2190.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509966.cif |
| 179635 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99. |
4509966.cif |
| 104155 | 2014-03-10 | cif/ Adding structures of 4509966, 4509967, 4509968, 4509969 via cif-deposit CGI script. |
4509966.cif |
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Users of the data should acknowledge the original authors of the
structural data.