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Information card for entry 4113677
Preview
| Coordinates | 4113677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4,4-Di-tert-butyl-2,3-diethyl-5,5-dimethyl-1-tri-tert-butylsilyl- 1,4-disilacyclohex-2-ene |
|---|---|
| Formula | C30 H64 Si3 |
| Calculated formula | C30 H64 Si3 |
| SMILES | [SiH]1([Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C(CC)=C([Si](C(C1)(C)C)(C(C)(C)C)C(C)(C)C)CC |
| Title of publication | Bis(tri-tert-butylsilyl)silylene: Triplet Ground State Silylene |
| Authors of publication | Akira Sekiguchi; Takashi Tanaka; Masaaki Ichinohe; Kimio Akiyama; Shozo Tero-Kubota |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 4962 - 4963 |
| a | 8.661 ± 0.0002 Å |
| b | 25.824 ± 0.0005 Å |
| c | 14.482 ± 0.0002 Å |
| α | 90° |
| β | 91.771 ± 0.001° |
| γ | 90° |
| Cell volume | 3237.52 ± 0.11 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0363 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113677.cif |
| 178907 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/36. |
4113677.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113677.cif |
| 66947 | 2012-09-18 | cif/ Adding structures of 4113677 via cif-deposit CGI script. |
4113677.cif |
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