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Information card for entry 2242956
Preview
| Coordinates | 2242956.cif |
|---|---|
| Structure factors | 2242956.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7,8,15,16,17-Pentathiadispiro[5.2.5^9^.3^6^]heptadecane |
|---|---|
| Formula | C12 H20 S5 |
| Calculated formula | C12 H20 S5 |
| SMILES | S1SSC2(SSC31CCCCC3)CCCCC2 |
| Title of publication | Crystal structure of 7,8,15,16,17-pentathiadispiro[5.2.5^9^.3^6^]heptadecane |
| Authors of publication | Hofstetter, Robert; Elvers, Benedict J.; Potlitz, Felix; Link, Andreas; Schulzke, Carola |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 888 - 891 |
| a | 9.4174 ± 0.0019 Å |
| b | 9.97 ± 0.002 Å |
| c | 15.877 ± 0.003 Å |
| α | 90° |
| β | 98.94 ± 0.03° |
| γ | 90° |
| Cell volume | 1472.6 ± 0.5 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0325 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0691 |
| Weighted residual factors for all reflections included in the refinement | 0.071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215529 (current) | 2019-05-25 | cif/ hkl/ Adding structures of 2242956 via cif-deposit CGI script. |
2242956.cif 2242956.hkl |
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Users of the data should acknowledge the original authors of the
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