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Information card for entry 4082844
Preview
Coordinates | 4082844.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H50 N2 Ti |
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Calculated formula | C32 H50 N2 Ti |
SMILES | [Ti]123456789(C(=C1N1CCCCC1)N1CCCCC1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C |
Title of publication | Titanocene and Zirconocene Complexes with Diaminoacetylenes: Formation of Unusual Metallacycles and Fulvene Complexes |
Authors of publication | Àrias, Òscar; Petrov, Alex R.; Bannenberg, Thomas; Altenburger, Kai; Arndt, Perdita; Jones, Peter G.; Rosenthal, Uwe; Tamm, Matthias |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 7 |
Pages of publication | 1774 |
a | 9.5997 ± 0.0002 Å |
b | 29.1028 ± 0.0004 Å |
c | 10.6135 ± 0.0002 Å |
α | 90° |
β | 102.455 ± 0.002° |
γ | 90° |
Cell volume | 2895.4 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0377 |
Residual factor for significantly intense reflections | 0.0353 |
Weighted residual factors for significantly intense reflections | 0.0847 |
Weighted residual factors for all reflections included in the refinement | 0.0858 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4082844.html
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Users of the data should acknowledge the original authors of the
structural data.