Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4509968
Preview
| Coordinates | 4509968.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H28 Cl N O4 S |
|---|---|
| Calculated formula | C26 H28 Cl N O4 S |
| SMILES | c1(c(C(=O)[O-])sc2ccccc12)Cl.c1(ccccc1)[C@@H]([C@@H](c1ccccc1)O)[NH3+].CCCO |
| 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 | 13.662 ± 0.005 Å |
| b | 5.636 ± 0.0018 Å |
| c | 31.744 ± 0.011 Å |
| α | 90° |
| β | 101.091 ± 0.005° |
| γ | 90° |
| Cell volume | 2398.6 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0945 |
| Residual factor for significantly intense reflections | 0.0758 |
| Weighted residual factors for significantly intense reflections | 0.2216 |
| Weighted residual factors for all reflections included in the refinement | 0.2413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| 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. |
4509968.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. |
4509968.cif |
| 104155 | 2014-03-10 | cif/ Adding structures of 4509966, 4509967, 4509968, 4509969 via cif-deposit CGI script. |
4509968.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.