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Information card for entry 4068709
Preview
| Coordinates | 4068709.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H31 Cl3 N2 O3 Si |
|---|---|
| Calculated formula | C40 H31 Cl3 N2 O3 Si |
| SMILES | [Si@]123(N([C@H](c4c(O2)cccc4)c2ccccc2)c2ccccc2[N]1=C(c1c(O3)cc(OC)cc1)c1ccccc1)c1ccccc1.ClC(Cl)Cl.[Si@@]123(N([C@@H](c4c(O2)cccc4)c2ccccc2)c2ccccc2[N]1=C(c1c(O3)cc(OC)cc1)c1ccccc1)c1ccccc1.ClC(Cl)Cl |
| Title of publication | Hypercoordinate Organosilicon Complexes of an ONN′O′ Chelating Ligand: Regio- and Diastereoselectivity of Rearrangement Reactions in Si−Salphen Systems |
| Authors of publication | Lippe, Katrin; Gerlach, Daniela; Kroke, Edwin; Wagler, Jörg |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 2 |
| Pages of publication | 621 |
| a | 10.984 ± 0.0006 Å |
| b | 13.4905 ± 0.0003 Å |
| c | 13.6978 ± 0.0003 Å |
| α | 119.198 ± 0.001° |
| β | 98.988 ± 0.002° |
| γ | 98.715 ± 0.002° |
| Cell volume | 1687.93 ± 0.11 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0579 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1246 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.334 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4068709.cif |
| 132559 | 2015-02-28 | cif/ (antanas@koala.ibt.lt) Removed trailing "glued" strings " ===END' from the values of '_refine_diff_density_rms' for 43 CIFs in range 4. |
4068709.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068709.cif |
| 39940 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068706, 4068707, 4068708, 4068709, 4068710, 4068711, 4068712, 4068713, 4068714, 4068715 via cif-deposit CGI script. |
4068709.cif |
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Users of the data should acknowledge the original authors of the
structural data.