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Information card for entry 4066132
Preview
| Coordinates | 4066132.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H40 N2 Ti |
|---|---|
| Calculated formula | C32 H40 N2 Ti |
| SMILES | [c]12([c]3([c]4([c]5([Ti]6789%10134([c]1([c]6([c]7([c]8([c]91C)C)C)C)C)([c]25C)[N](=[N]%10c1ccccc1)c1ccccc1)C)C)C)C |
| 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 | 14.737 ± 0.003 Å |
| b | 11.119 ± 0.002 Å |
| c | 16.958 ± 0.003 Å |
| α | 90° |
| β | 102.43 ± 0.03° |
| γ | 90° |
| Cell volume | 2713.6 ± 0.9 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| 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. |
4066132.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066132.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066132.cif |
| 33798 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066132 via cif-deposit CGI script. |
4066132.cif |
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Users of the data should acknowledge the original authors of the
structural data.