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Information card for entry 4065716
Preview
| Coordinates | 4065716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H50 O2 Zr |
|---|---|
| Calculated formula | C35 H50 O2 Zr |
| SMILES | [Zr]12345678(OC9([C@]%10(C=C(C%11=[C]5%10C2[CH]3=C[C@@H]%11C2(O1)CCCC2)C(C)C)C(C)C)CCCC9)[c]1([c]6([c]7([c]8([c]41C)C)C)C)C.[Zr]12345678(OC9([C@@]%10(C=C(C%11=[C]5%10C2[CH]3=C[C@H]%11C2(O1)CCCC2)C(C)C)C(C)C)CCCC9)[c]1([c]6([c]7([c]8([c]41C)C)C)C)C |
| Title of publication | Cyclopentanone Insertion into η9-Indenyl Rings of Zirconium Sandwich Complexes |
| Authors of publication | Pun, Doris; Lobkovsky, Emil; Keresztes, Ivan; Chirik, Paul J. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 7 |
| Pages of publication | 1789 |
| a | 15.8788 ± 0.001 Å |
| b | 20.8366 ± 0.0012 Å |
| c | 8.9281 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2954 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0947 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178550 (current) | 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 4/06/57. |
4065716.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065716.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065716.cif |
| 33664 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4065716 via cif-deposit CGI script. |
4065716.cif |
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Users of the data should acknowledge the original authors of the
structural data.