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Information card for entry 4067481
Preview
| Coordinates | 4067481.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H25 P Se Zr |
|---|---|
| Calculated formula | C18 H25 P Se Zr |
| SMILES | [Se]1[Zr]23456789%10%11([cH]%12[cH]2[cH]3[cH]4[cH]5[cH]6[cH]7%12)[c]2(P=1(C(C)C)C(C)C)[cH]8[cH]9[cH]%10[cH]%112 |
| 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 | 10.0011 ± 0.0002 Å |
| b | 12.1287 ± 0.0004 Å |
| c | 14.506 ± 0.0004 Å |
| α | 90° |
| β | 102.074 ± 0.002° |
| γ | 90° |
| Cell volume | 1720.66 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0431 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0417 |
| Weighted residual factors for all reflections included in the refinement | 0.0427 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.823 |
| 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. |
4067481.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067481.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067481.cif |
| 34210 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067478, 4067479, 4067480, 4067481 via cif-deposit CGI script. |
4067481.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.