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Information card for entry 4064172
Preview
Coordinates | 4064172.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Cp*Ti(MeDIPA){OC(O)N(NMePh)C(O)O} |
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Formula | C27 H40 N4 O4 Ti |
Calculated formula | C27 H40 N4 O4 Ti |
SMILES | [Ti]123456([N](=C(N1C(C)C)C)C(C)C)([c]1([c]4([c]6([c]3([c]21C)C)C)C)C)OC(=O)N(N(C)c1ccccc1)C(=O)O5 |
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 | 8.997 ± 0.0005 Å |
b | 16.9143 ± 0.0009 Å |
c | 9.8429 ± 0.0005 Å |
α | 90° |
β | 112.58 ± 0.002° |
γ | 90° |
Cell volume | 1383.05 ± 0.13 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1142 |
Residual factor for significantly intense reflections | 0.0699 |
Weighted residual factors for all reflections | 0.0915 |
Weighted residual factors for significantly intense reflections | 0.058 |
Weighted residual factors for all reflections included in the refinement | 0.0529 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1081 |
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/4064172.html
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Users of the data should acknowledge the original authors of the
structural data.