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Information card for entry 4130951
Preview
Coordinates | 4130951.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H55 Cl Cr O3 Si2 Ti |
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Calculated formula | C39 H55 Cl Cr O3 Si2 Ti |
SMILES | [c]12([c]3([c]4([c]5([c]1(C)[Ti]16782345([c]2([c]8([c]7([c]6([c]12C)C)C)C)[Si](C)(C)C)(Cl)[O]#C[Cr]1234(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15)C)C)C)[Si](C)(C)C.c1(ccccc1)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 | 9.1532 ± 0.0007 Å |
b | 12.5803 ± 0.0013 Å |
c | 17.0067 ± 0.0012 Å |
α | 83.424 ± 0.007° |
β | 81.854 ± 0.006° |
γ | 87.114 ± 0.007° |
Cell volume | 1924.6 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0644 |
Residual factor for significantly intense reflections | 0.049 |
Weighted residual factors for significantly intense reflections | 0.1232 |
Weighted residual factors for all reflections included in the refinement | 0.1331 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4130951.html
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Users of the data should acknowledge the original authors of the
structural data.