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Information card for entry 4064068
Preview
| Coordinates | 4064068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H44 Cl2 Hf |
|---|---|
| Calculated formula | C38 H44 Cl2 Hf |
| SMILES | [Hf]123456789(Cl)(Cl)[c]%10([cH]1[c]2([cH]3[c]4%10C([c]15[c]26[c]7(cc(cc2)C(C)(C)C)[c]28[c]91ccc(c2)C(C)(C)C)c1ccccc1)C(C)(C)C)C |
| Title of publication | Chiral-at-ansa-Bridged Group 4 Metallocene Complexes {(R1R2C)-(3,6-tBu2Flu)(3-R3-5-Me-C5H2)}MCl2: Synthesis, Structure, Stereochemistry, and Use in Highly Isoselective Propylene Polymerization |
| Authors of publication | Kirillov, Evgeny; Marquet, Nicolas; Bader, Manuela; Razavi, Abbas; Belia, Vincenzo; Hampel, Frank; Roisnel, Thierry; Gladysz, John A.; Carpentier, Jean-François |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 2 |
| Pages of publication | 263 - 272 |
| a | 11.542 ± 0.001 Å |
| b | 13.219 ± 0.001 Å |
| c | 22.043 ± 0.003 Å |
| α | 98.66 ± 0.01° |
| β | 97.85 ± 0.01° |
| γ | 91.23 ± 0.01° |
| Cell volume | 3290.6 ± 0.6 Å3 |
| Cell temperature | 110 ± 1 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0199 |
| Weighted residual factors for significantly intense reflections | 0.0419 |
| Weighted residual factors for all reflections included in the refinement | 0.0443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.881 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4063376 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218791 (current) | 2019-09-24 | cif/4/06/ Marked entry 4064068 as a duplicate of entry 4063376. |
4064068.cif |
| 218790 | 2019-09-24 | cif/4/06/ Updated bibliographic information in entries 4063373-4063377, 4064068. |
4064068.cif |
| 178502 | 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 4/06/40. |
4064068.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064068.cif |
| 91856 | 2013-12-15 | smi/4 Adding SMILES for a large bunch of metalocene compounds. |
4064068.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064068.cif |
| 32774 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064068 via cif-deposit CGI script. |
4064068.cif |
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