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Information card for entry 4130948
Preview
Coordinates | 4130948.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H49 N2 Si2 Ti |
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Calculated formula | C26 H49 N2 Si2 Ti |
SMILES | [c]12([c]3([c]4([c]5([c]1(C)[Ti]16782345([c]2([c]1([c]6([c]7([c]82C)C)C)C)[Si](C)(C)C)NN(C)C)C)C)C)[Si](C)(C)C |
Title of publication | Catalytic Proton Coupled Electron Transfer from Metal Hydrides to Titanocene Amides, Hydrazides and Imides: Determination of Thermodynamic Parameters Relevant to Nitrogen Fixation. |
Authors of publication | Pappas, Iraklis; Chirik, Paul J. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2016 |
Journal volume | 138 |
Journal issue | 40 |
Pages of publication | 13379 - 13389 |
a | 10.013 ± 0.0005 Å |
b | 10.1635 ± 0.0005 Å |
c | 27.9932 ± 0.0015 Å |
α | 90° |
β | 96.198 ± 0.001° |
γ | 90° |
Cell volume | 2832.1 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.0419 |
Residual factor for significantly intense reflections | 0.0367 |
Weighted residual factors for significantly intense reflections | 0.0919 |
Weighted residual factors for all reflections included in the refinement | 0.0967 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
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/4130948.html
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Users of the data should acknowledge the original authors of the
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