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Information card for entry 2107969
Preview
| Coordinates | 2107969.cif |
|---|---|
| Structure factors | 2107969.hkl |
| Original paper (by DOI) | HTML |
| Formula | C12 H22 S Si |
|---|---|
| Calculated formula | C12 H22 S Si |
| SMILES | S(C(=C\C#C[Si](C(C)(C)C)(C)C)/C)C |
| Title of publication | Crystal chemistry of trialkylsilyl-capped (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order‒disorder descriptions |
| Authors of publication | Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 753 - 762 |
| a | 6.2535 ± 0.0007 Å |
| b | 7.2501 ± 0.0008 Å |
| c | 32.335 ± 0.004 Å |
| α | 92.496 ± 0.006° |
| β | 91.452 ± 0.006° |
| γ | 107.191 ± 0.006° |
| Cell volume | 1398.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0538 |
| Weighted residual factors for all reflections included in the refinement | 0.0545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.37 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186841 (current) | 2016-09-30 | cif/ hkl/ Adding structures of 2107966, 2107967, 2107968, 2107969 via cif-deposit CGI script. |
2107969.cif 2107969.hkl |
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Users of the data should acknowledge the original authors of the
structural data.