Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4066542
Preview
| Coordinates | 4066542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [Zr(CH2SiMe3){(N(Ts)CH2CH2)3N}]2 |
|---|---|
| Formula | C74 H100 N8 O12 S6 Si2 Zr2 |
| Calculated formula | C74 H100 N8 O12 S6 Si2 Zr2 |
| SMILES | C1CN2S(c3ccc(cc3)C)(=O)=[O][Zr]345(N(CCN(CCN3S(=[O]5)(=O)c3ccc(cc3)C)CCN4S(=O)(=O)c3ccc(cc3)C)S(c3ccc(cc3)C)(=O)=[O][Zr]342(N(S(=[O]4)(=O)c2ccc(cc2)C)CCN1CCN3S(=O)(=O)c1ccc(cc1)C)C[Si](C)(C)C)C[Si](C)(C)C.c1ccccc1.c1ccccc1 |
| Title of publication | Ligand Variations in New Sulfonamide-Supported Group 4 Ring-Opening Polymerization Catalysts |
| Authors of publication | Schwarz, Andrew D.; Herbert, Katherine R.; Paniagua, Cristina; Mountford, Philip |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 18 |
| Pages of publication | 4171 |
| a | 11.12 ± 0.002 Å |
| b | 32.411 ± 0.007 Å |
| c | 12.042 ± 0.002 Å |
| α | 90° |
| β | 112.08 ± 0.03° |
| γ | 90° |
| Cell volume | 4021.8 ± 1.6 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| 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 | 0.0458 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for all reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0338 |
| Weighted residual factors for all reflections included in the refinement | 0.0338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0798 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178557 (current) | 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 4/06/65. |
4066542.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066542.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066542.cif |
| 33920 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066537, 4066538, 4066539, 4066540, 4066541, 4066542, 4066543, 4066544, 4066545 via cif-deposit CGI script. |
4066542.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.