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Information card for entry 4125584
Preview
| Coordinates | 4125584.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H48 Si2 |
|---|---|
| Calculated formula | C37 H48 Si2 |
| SMILES | c1cccc2c1C(=C1C2=C2C(=C3C(=C(c4c3cccc4)C(C)(C)C)[Si]2(C(C)C)C(C)C)[Si]1(C(C)C)C(C)C)C |
| Title of publication | Synthesis of Quinoidal Fused Oligosiloles by Rhodium-Catalyzed Stitching Reaction and Theoretical Investigation of Their Properties. |
| Authors of publication | Shintani, Ryo; Misawa, Nana; Tsuda, Tomohiro; Iino, Ryo; Fujii, Mikiya; Yamashita, Koichi; Nozaki, Kyoko |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 8.3942 ± 0.0013 Å |
| b | 19.545 ± 0.003 Å |
| c | 19.698 ± 0.003 Å |
| α | 90° |
| β | 94.203 ± 0.002° |
| γ | 90° |
| Cell volume | 3223.1 ± 0.9 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192630 (current) | 2017-03-01 | cif/ Adding structures of 4125584 via cif-deposit CGI script. |
4125584.cif |
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