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Information card for entry 4066131
Preview
| Coordinates | 4066131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H34 N2 Zr |
|---|---|
| Calculated formula | C32 H34 N2 Zr |
| SMILES | c1(ccccc1)[N]1=[N](c2ccccc2)[Zr]23456789%101[cH]1[c]5([c]54[c]3([cH]21)CCCC5)CC[c]16[cH]7[cH]8[c]29CCCC[c]%1012 |
| Title of publication | Reactions of Group 4 Metallocene Alkyne Complexes with Azobenzene: Formation of Diazametallacyclopropanes and N═N Bond Activation |
| Authors of publication | Kaleta, Katharina; Arndt, Perdita; Beweries, Torsten; Spannenberg, Anke; Theilmann, Oliver; Rosenthal, Uwe |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 11 |
| Pages of publication | 2604 |
| a | 9.6651 ± 0.0002 Å |
| b | 16.4871 ± 0.0004 Å |
| c | 31.7377 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5057.4 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.873 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178553 (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 4/06/61. |
4066131.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066131.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066131.cif |
| 33797 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066131 via cif-deposit CGI script. |
4066131.cif |
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Users of the data should acknowledge the original authors of the
structural data.