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Information card for entry 4069834
Preview
| Coordinates | 4069834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H42 B F4 N O2 Ru Si |
|---|---|
| Calculated formula | C30 H42 B F4 N O2 Ru Si |
| SMILES | [B](F)(F)(F)[F-].[Ru]1234567([n]8c(C(=O)O1)ccc1ccccc81)(C[C]2([Si](CC)(CC)CC)=[CH]3C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C |
| Title of publication | Ruthenium-Catalyzed Nucleophilic Allylic Substitution Reactions from β-Silylated Allylic Carbonates |
| Authors of publication | Zhang, Hui-Jun; Demerseman, Bernard; Toupet, Loïc; Xi, Zhenfeng; Bruneau, Christian |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 17 |
| Pages of publication | 5173 - 5182 |
| a | 22.519 ± 0.002 Å |
| b | 13.342 ± 0.001 Å |
| c | 31.503 ± 0.003 Å |
| α | 90° |
| β | 99.335 ± 0.008° |
| γ | 90° |
| Cell volume | 9339.7 ± 1.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.1107 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210314 (current) | 2018-09-01 | cif/4/ (antanas@kurmis) Updating bibliography in entries 4069834-4069835, 4082277. Marking entry 4082277 as a duplicate of entry 4069834. |
4069834.cif |
| 178587 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/98. |
4069834.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069834.cif |
| 91856 | 2013-12-15 | smi/4 Adding SMILES for a large bunch of metalocene compounds. |
4069834.cif |
| 40467 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069834 via cif-deposit CGI script. |
4069834.cif |
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Users of the data should acknowledge the original authors of the
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