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Information card for entry 4516433
Preview
| Coordinates | 4516433.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | '1,4-Bis[di(benzo[b]thien-2-yl)hydroxymethyl]benzen acetone disolvate' |
|---|---|
| Formula | C46 H38 O4 S4 |
| Calculated formula | C46 H38 O4 S4 |
| Title of publication | Crystalline Inclusion of Wheel-and-Axle Diol Hosts Featuring Benzo[b]thiophene Units as a Lateral Construction Element |
| Authors of publication | Katzsch, Felix; Gruber, Tobias; Weber, Edwin |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 5047 |
| a | 10.8926 ± 0.0002 Å |
| b | 9.8674 ± 0.0002 Å |
| c | 17.8703 ± 0.0004 Å |
| α | 90° |
| β | 93.377 ± 0.001° |
| γ | 90° |
| Cell volume | 1917.39 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1358 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4516433.cif |
| 231312 | 2019-11-22 | cif/ Adding structures of 4516433 via cif-deposit CGI script. |
4516433.cif |
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Users of the data should acknowledge the original authors of the
structural data.