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Information card for entry 4107596
Preview
| Coordinates | 4107596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Tip3Me2-Chlorocyclotrisilan |
|---|---|
| Chemical name | rac-1-Chloro-1,2,2-tris(2,4,6-triisopropylpheny)-3,3-methyl- cyclotrisilan |
| Formula | C47 H75 Cl Si3 |
| Calculated formula | C47 H75 Cl Si3 |
| SMILES | [Si]1([Si]([Si]1(C)C)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)(Cl)c1c(cc(cc1C(C)C)C(C)C)C(C)C |
| Title of publication | Syntheses of Trisila Analogues of Allyl Chlorides and Their Transformations to Chlorocyclotrisilanes, Cyclotrisilanides, and a Trisilaindane |
| Authors of publication | Kai Abersfelder; David Scheschkewitz |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 4114 - 4121 |
| a | 14.135 ± 0.001 Å |
| b | 17.7858 ± 0.0013 Å |
| c | 20.6446 ± 0.0015 Å |
| α | 69.997 ± 0.001° |
| β | 75.569 ± 0.001° |
| γ | 89.749 ± 0.002° |
| Cell volume | 4704.4 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0794 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4107596.cif |
| 178821 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75. |
4107596.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107596.cif |
| 55282 | 2012-05-04 | cif/ Adding structures of 4107596 via cif-deposit CGI script. |
4107596.cif |
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Users of the data should acknowledge the original authors of the
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