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Information card for entry 7055533
Preview
| Coordinates | 7055533.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H27 N O4 S Si |
|---|---|
| Calculated formula | C22 H27 N O4 S Si |
| SMILES | [Si]123(CCCSC(=O)c4ccc(cc4)c4ccccc4)[N](CCO1)(CCO2)CCO3 |
| Title of publication | Thioester-appended organosilatranes: synthetic investigations and application in the modification of magnetic silica surfaces |
| Authors of publication | Singh, Gurjaspreet; Rani, Sunita; Arora, Aanchal; Aulakh, Darpandeep; Wriedt, Mario |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 7 |
| Pages of publication | 6200 |
| a | 7.2068 ± 0.0002 Å |
| b | 8.9671 ± 0.0003 Å |
| c | 16.5006 ± 0.0006 Å |
| α | 90° |
| β | 93.343 ± 0.001° |
| γ | 90° |
| Cell volume | 1064.52 ± 0.06 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 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 | 0.0313 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0713 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7055533.cif |
| 185588 | 2016-08-07 | cif/ Updating files of 7055532, 7055533 Original log message: Adding full bibliography for 7055532--7055533.cif. |
7055533.cif |
| 182468 | 2016-05-04 | cif/ Adding structures of 7055532, 7055533 via cif-deposit CGI script. |
7055533.cif |
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Users of the data should acknowledge the original authors of the
structural data.