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Information card for entry 4066544
Preview
| Coordinates | 4066544.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Zr{N(CH2CH2NSO2ArF)3}(NMe2) |
|---|---|
| Formula | C32 H27 F18 N5 O6 S3 Zr |
| Calculated formula | C32 H27 F18 N5 O6 S3 Zr |
| SMILES | [Zr]123456([N](=S(O5)(=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)CC[N]3(CC[N]1=S(O6)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC[N]2=S(O4)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(C)C |
| 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 | 39.3524 ± 0.0006 Å |
| b | 13.9389 ± 0.0002 Å |
| c | 15.1909 ± 0.0003 Å |
| α | 90° |
| β | 96.7558 ± 0.0006° |
| γ | 90° |
| Cell volume | 8274.8 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0972 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for all reflections | 0.0896 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.2672 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4066544.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4066544.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066544.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066544.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. |
4066544.cif |
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Users of the data should acknowledge the original authors of the
structural data.