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Information card for entry 4067479
Preview
| Coordinates | 4067479.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H50 O3 P2 W Zr2 |
|---|---|
| Calculated formula | C39 H50 O3 P2 W Zr2 |
| SMILES | [W]1([P]([c]23[Zr]456789%10%11%12([CH]%13=[CH]5[CH]6=[CH]7[CH]8=[CH]9C%10%13)[cH]3[cH]%11[cH]%12[cH]24)(C(C)C)C(C)C)([P]([c]23[cH]4[cH]5[Zr]6789%10%11%1234([O]#C1)([CH]1=[CH]%10C9[CH]8=[CH]7[CH]6=[CH]%121)[cH]5[cH]2%11)(C(C)C)C(C)C)(C#[O])C#[O] |
| Title of publication | Ambiphilic Reactivity of a Phosphane-Functionalized Cycloheptatrienyl−Cyclopentadienyl Zirconium Sandwich Complex |
| Authors of publication | Büschel, Susanne; Daniliuc, Constantin; Jones, Peter G.; Tamm, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 3 |
| Pages of publication | 671 |
| a | 10.0147 ± 0.0011 Å |
| b | 31.168 ± 0.003 Å |
| c | 12.0319 ± 0.0012 Å |
| α | 90° |
| β | 105.642 ± 0.012° |
| γ | 90° |
| Cell volume | 3616.5 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0846 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.441 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178565 (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 4/06/74. |
4067479.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067479.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067479.cif |
| 34210 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067478, 4067479, 4067480, 4067481 via cif-deposit CGI script. |
4067479.cif |
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Users of the data should acknowledge the original authors of the
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