Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4068710
Preview
| Coordinates | 4068710.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H30 N2 O3 Si |
|---|---|
| Calculated formula | C36 H30 N2 O3 Si |
| SMILES | [Si@@]123(Oc4ccccc4[C@@H](N2c2ccccc2[N]3=C(c2c(O1)cc(OC)cc2)c1ccccc1)CC=C)c1ccccc1.[Si@]123(Oc4ccccc4[C@H](N2c2ccccc2[N]3=C(c2c(O1)cc(OC)cc2)c1ccccc1)CC=C)c1ccccc1 |
| 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 | 16.5532 ± 0.0011 Å |
| b | 14.9054 ± 0.0011 Å |
| c | 22.7847 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5621.7 ± 0.7 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0813 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.923 |
| 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. |
4068710.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. |
4068710.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068710.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. |
4068710.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.