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Information card for entry 4064176
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Coordinates | 4064176.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Cp*Ti(MeDIPA){OC(NNMe2)N(Tol)C(NTol)CO} |
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Formula | C36 H52 N6 O2 Ti |
Calculated formula | C36 H52 N6 O2 Ti |
SMILES | [Ti]123456([N](=C(N1C(C)C)C)C(C)C)(OC(=NN(C)C)N(C(=Nc1ccc(cc1)C)O2)c1ccc(cc1)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C |
Title of publication | Reactions of Cyclopentadienyl−Amidinate Titanium Hydrazides with CO2, CS2, and Isocyanates: Ti═NαCycloaddition, Cycloaddition−Insertion, and Cycloaddition−NNR2Group Transfer Reactions |
Authors of publication | Tiong, Pei Jen; Nova, Ainara; Groom, Laura R.; Schwarz, Andrew D.; Selby, Jonathan D.; Schofield, A. Daniel; Clot, Eric; Mountford, Philip |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 5 |
Pages of publication | 1182 |
a | 12.3786 ± 0.0004 Å |
b | 20.2596 ± 0.0007 Å |
c | 14.3585 ± 0.0006 Å |
α | 90° |
β | 102.663 ± 0.0015° |
γ | 90° |
Cell volume | 3513.3 ± 0.2 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 5 |
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 | 0.1053 |
Residual factor for significantly intense reflections | 0.0596 |
Weighted residual factors for all reflections | 0.0743 |
Weighted residual factors for significantly intense reflections | 0.0522 |
Weighted residual factors for all reflections included in the refinement | 0.0486 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1432 |
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/4064176.html
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Users of the data should acknowledge the original authors of the
structural data.