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Information card for entry 4071981
Preview
| Coordinates | 4071981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H37 Br O Ti |
|---|---|
| Calculated formula | C24 H37 Br O Ti |
| SMILES | Brc1cc(c(O[Ti]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)(C)C)c(c1)C(C)C)C(C)C |
| Title of publication | Quantitative Effects of Ion Pairing and Sterics on Chain Propagation Kinetics for 1-Hexene Polymerization Catalyzed by Mixed Cp′/ArO Complexes |
| Authors of publication | Manz, Thomas A.; Sharma, Shalini; Phomphrai, Khamphee; Novstrup, Krista A.; Fenwick, Andrew E.; Fanwick, Phillip E.; Medvedev, Grigori A.; Abu-Omar, Mahdi M.; Delgass, W. Nicholas; Thomson, Kendall T.; Caruthers, James M. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 21 |
| Pages of publication | 5504 |
| a | 32.9821 ± 0.0009 Å |
| b | 9.0983 ± 0.0004 Å |
| c | 16.435 ± 0.0007 Å |
| α | 90° |
| β | 101.449 ± 0.002° |
| γ | 90° |
| Cell volume | 4833.7 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| 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 | 0.068 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MO-Kα |
| 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. |
4071981.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071981.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071981.cif |
| 44158 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071978, 4071979, 4071980, 4071981 via cif-deposit CGI script. |
4071981.cif |
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Users of the data should acknowledge the original authors of the
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