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Information card for entry 4066538
Preview
| Coordinates | 4066538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2-C6H10(NHTs)2 |
|---|---|
| Formula | C24 H34 N2 O4 S2 |
| Calculated formula | C24 H34 N2 O4 S2 |
| SMILES | [C@H]1([C@H](CCCC1)NS(=O)(=O)c1c(cc(cc1C)C)C)NS(=O)(=O)c1c(cc(cc1C)C)C.[C@@H]1([C@@H](CCCC1)NS(=O)(=O)c1c(cc(cc1C)C)C)NS(=O)(=O)c1c(cc(cc1C)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 | 7.8913 ± 0.0003 Å |
| b | 8.2462 ± 0.0004 Å |
| c | 19.0435 ± 0.0009 Å |
| α | 88.423 ± 0.002° |
| β | 89.411 ± 0.002° |
| γ | 75.9003 ± 0.0018° |
| Cell volume | 1201.43 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0693 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for all reflections | 0.0726 |
| Weighted residual factors for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections included in the refinement | 0.0567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0544 |
| 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. |
4066538.cif |
| 178557 | 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. |
4066538.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066538.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066538.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. |
4066538.cif |
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Users of the data should acknowledge the original authors of the
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