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Information card for entry 4109410
Preview
| Coordinates | 4109410.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(CGC)Th[N(SiMe3)2]Cl]2 |
|---|---|
| Formula | C42 H90 Cl2 N4 Si6 Th2 |
| Calculated formula | C42 H90 Cl2 N4 Si6 Th2 |
| SMILES | [c]123[c]4([c]5([c]6([c]1(C)[Th]13456(N(C(C)(C)C)[Si]2(C)C)(N([Si](C)(C)C)[Si](C)(C)C)[Cl][Th]23456([c]7([c]4([c]5([c]6([c]27C)C)C)C)[Si](N3C(C)(C)C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)[Cl]1)C)C)C |
| Title of publication | Mechanistic Investigation of Intramolecular Aminoalkene and Aminoalkyne Hydroamination/Cyclization Catalyzed by Highly Electrophilic, Tetravalent Constrained Geometry 4d and 5f Complexes. Evidence for an M-N σ-Bonded Insertive Pathway |
| Authors of publication | Bryan D. Stubbert; Tobin J. Marks |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 6149 - 6167 |
| a | 10.896 ± 0.003 Å |
| b | 11.55 ± 0.002 Å |
| c | 13.12 ± 0.002 Å |
| α | 74.7 ± 0.013° |
| β | 83.26 ± 0.01° |
| γ | 63.205 ± 0.016° |
| Cell volume | 1421.6 ± 0.6 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0206 |
| Residual factor for significantly intense reflections | 0.02 |
| Weighted residual factors for significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.0535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178840 (current) | 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 4/10/94. |
4109410.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109410.cif |
| 58184 | 2012-05-25 | cif/ Adding structures of 4109410 via cif-deposit CGI script. |
4109410.cif |
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Users of the data should acknowledge the original authors of the
structural data.