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Information card for entry 4086020
Preview
Coordinates | 4086020.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C53 H92 S2 Si4 Ti2 |
---|---|
Calculated formula | C53 H92 S2 Si4 Ti2 |
SMILES | [c]12([cH]3[cH]4[c]567[c]891[cH]1[cH]%10[c]5([Si](C(C)C)(C(C)C)C(C)C)[Ti]5%11%12%13%14%15%16791%10[c]1([cH]5[cH]%11[c]57%12[c]9%131[cH]1[cH]%10[c]5([Si](C(C)C)(C(C)C)C(C)C)[Ti]523468%16791%10C%14(S5)S%15)[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C |
Title of publication | The Reductive Activation of CO2 Across a Ti=Ti Double Bond: Synthetic, Structural, and Mechanistic Studies. |
Authors of publication | Kilpatrick, Alexander F. R.; Green, Jennifer C.; Cloke, F Geoffrey N |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 20 |
Pages of publication | 4816 - 4829 |
a | 15.0818 ± 0.0011 Å |
b | 21.0193 ± 0.0015 Å |
c | 46.066 ± 0.003 Å |
α | 78.989 ± 0.003° |
β | 84.856 ± 0.003° |
γ | 80.53 ± 0.003° |
Cell volume | 14113.5 ± 1.7 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0906 |
Residual factor for significantly intense reflections | 0.0738 |
Weighted residual factors for significantly intense reflections | 0.1913 |
Weighted residual factors for all reflections included in the refinement | 0.2073 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
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/4086020.html
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Users of the data should acknowledge the original authors of the
structural data.