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Information card for entry 4065667
Preview
| Coordinates | 4065667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C59 H65 N2 Ti |
|---|---|
| Calculated formula | C59 H65 N2 Ti |
| SMILES | [Ti]12345678([N]#C(c9ccccc9)c9ccccc9)([N]#C(c9ccccc9)c9ccccc9)([c]9([cH]1[cH]2[cH]3[cH]49)C1C2CC3CC1CC(C2)C3)[c]1([cH]8[cH]7[cH]6[cH]51)C1C2CC3CC1CC(C2)C3.CCCCCC |
| Title of publication | Bis(η5:η1-pentafulvene)titanium Complexes: Catalysts for Intramolecular Alkene Hydroamination and Reagents for Selective Reactions with N−H Acidic Substrates† |
| Authors of publication | Janssen, Thomas; Severin, René; Diekmann, Mira; Friedemann, Marion; Haase, Detlev; Saak, Wolfgang; Doye, Sven; Beckhaus, Rüdiger |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 7 |
| Pages of publication | 1806 |
| a | 12.2434 ± 0.0008 Å |
| b | 34.6448 ± 0.0014 Å |
| c | 11.689 ± 0.0006 Å |
| α | 90° |
| β | 105.166 ± 0.007° |
| γ | 90° |
| Cell volume | 4785.4 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0748 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.851 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4065667.cif |
| 178549 | 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 4/06/56. |
4065667.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065667.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065667.cif |
| 33649 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4065662, 4065663, 4065664, 4065665, 4065666, 4065667, 4065668, 4065669, 4065670 via cif-deposit CGI script. |
4065667.cif |
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Users of the data should acknowledge the original authors of the
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