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Information card for entry 4117495
Preview
| Coordinates | 4117495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | E-1,1,4,4-Tetrakis[bis(trimethylsilyl)methyl]-2,3-dicyano- 1,4-diisopropyl-2-tetrasilene |
|---|---|
| Formula | C36 H90 N2 Si12 |
| Calculated formula | C36 H90 N2 Si12 |
| SMILES | C(#N)/[Si]([Si](C([Si](C)(C)C)[Si](C)(C)C)(C([Si](C)(C)C)[Si](C)(C)C)C(C)C)=[Si](/C#N)[Si](C([Si](C)(C)C)[Si](C)(C)C)(C([Si](C)(C)C)[Si](C)(C)C)C(C)C |
| Title of publication | A New Disilene with π-Accepting Groups from the Reaction of Disilyne RSi\τbSiR (R = SiiPr[CH(SiMe3)2]) with Isocyanides |
| Authors of publication | Katsuhiko Takeuchi; Masaaki Ichinohe; Akira Sekiguchi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 2954 - 2957 |
| a | 9.5952 ± 0.0011 Å |
| b | 10.9258 ± 0.0013 Å |
| c | 14.635 ± 0.003 Å |
| α | 106.505 ± 0.002° |
| β | 95.721 ± 0.002° |
| γ | 109.877 ± 0.001° |
| Cell volume | 1350.2 ± 0.4 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 0.1 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 | 0.0982 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1304 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 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. |
4117495.cif |
| 178945 | 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 4/11/74. |
4117495.cif |
| 74594 | 2013-03-01 | cif/ Adding structures of 4117495 via cif-deposit CGI script. |
4117495.cif |
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Users of the data should acknowledge the original authors of the
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