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Information card for entry 4106637
Preview
Coordinates | 4106637.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C68 H116 S2 Th2 |
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Calculated formula | C68 H116 S2 Th2 |
SMILES | [c]12([c]3([cH]4[c]5([cH]1[Th]167892345([c]2([cH]1[c]6([cH]7[c]92C(C)(C)C)C(C)(C)C)C(C)(C)C)S[Th]12345679([c]%10([cH]4[c]3([cH]2[c]1%10C(C)(C)C)C(C)(C)C)C(C)(C)C)([c]1([cH]5[c]6([cH]7[c]91C(C)(C)C)C(C)(C)C)C(C)(C)C)S8)C(C)(C)C)C(C)(C)C)C(C)(C)C |
Title of publication | Thorium Oxo and Sulfido Metallocenes: Synthesis, Structure, Reactivity, and Computational Studies |
Authors of publication | Wenshan Ren; Guofu Zi; De-Cai Fang; Marc D. Walter |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 13183 - 13196 |
a | 10.731 ± 0.002 Å |
b | 11.454 ± 0.002 Å |
c | 27.92 ± 0.005 Å |
α | 93.907 ± 0.004° |
β | 90.072 ± 0.004° |
γ | 107.71 ± 0.004° |
Cell volume | 3260.6 ± 1 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0782 |
Residual factor for significantly intense reflections | 0.0501 |
Weighted residual factors for significantly intense reflections | 0.0916 |
Weighted residual factors for all reflections included in the refinement | 0.1037 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
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/4106637.html
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Users of the data should acknowledge the original authors of the
structural data.