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Information card for entry 4066541
Preview
| Coordinates | 4066541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ti{PhCH2N(CH2CH2NTs)2}(NMe2)(OiPr) |
|---|---|
| Formula | C30 H42 N4 O5 S2 Ti |
| Calculated formula | C30 H42 N4 O5 S2 Ti |
| SMILES | [Ti]12([N](Cc3ccccc3)(CCN1S(=O)(=O)c1ccc(cc1)C)CCN2S(=O)(=O)c1ccc(cc1)C)(N(C)C)OC(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 | 8.3876 ± 0.0001 Å |
| b | 18.7925 ± 0.0003 Å |
| c | 10.4541 ± 0.0002 Å |
| α | 90° |
| β | 102.453 ± 0.001° |
| γ | 90° |
| Cell volume | 1609.05 ± 0.04 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for all reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.0366 |
| Weighted residual factors for all reflections included in the refinement | 0.0358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4066541.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066541.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066541.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. |
4066541.cif |
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Users of the data should acknowledge the original authors of the
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