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Information card for entry 2107988
Preview
| Coordinates | 2107988.cif |
|---|---|
| Structure factors | 2107988.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C41 H57 N O3 S Si |
|---|---|
| Calculated formula | C41 H57 N O3 S Si |
| SMILES | [S-][Si](Oc1c(cccc1C(C)C)C(C)C)(Oc1c(cccc1C(C)C)C(C)C)Oc1c(C(C)C)cccc1C(C)C.[nH+]1ccccc1 |
| Title of publication | Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates |
| Authors of publication | Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 763 - 770 |
| a | 13.4813 ± 0.0014 Å |
| b | 16.3521 ± 0.001 Å |
| c | 18.8926 ± 0.0018 Å |
| α | 90° |
| β | 107.073 ± 0.008° |
| γ | 90° |
| Cell volume | 3981.3 ± 0.6 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0801 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2107988.cif 2107988.hkl |
| 186843 | 2016-09-30 | cif/ hkl/ Adding structures of 2107978, 2107979, 2107980, 2107981, 2107982, 2107983, 2107984, 2107985, 2107986, 2107987, 2107988, 2107989, 2107990, 2107991 via cif-deposit CGI script. |
2107988.cif 2107988.hkl |
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Users of the data should acknowledge the original authors of the
structural data.