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Information card for entry 4106638
Preview
Coordinates | 4106638.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C246 H384 S18 Th6 |
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Calculated formula | C246 H384 S18 Th6 |
SMILES | [c]12(C(C)(C)C)[cH]3[c]([cH]4[c]51C(C)(C)C)(C(C)(C)C)[Th]16789%102345([cH]2[c]6([c]7([cH]8[c]12C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(S%10)=[S][Th]12345678%10([c]%11([cH]2[c]3([c]4([cH]1%11)C(C)(C)C)C(C)(C)C)C(C)(C)C)([cH]1[c]5([c]6([cH]7[c]81C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(S%10)=[S][Th]12345678%10([c]%11([cH]2[c]3([c]4([cH]1%11)C(C)(C)C)C(C)(C)C)C(C)(C)C)([cH]1[c]5([c]8([cH]%10[c]71C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(S6)=[S][Th]12345678%10([c]%11([cH]2[c]3([c]4([cH]1%11)C(C)(C)C)C(C)(C)C)C(C)(C)C)([cH]1[c]5([c]7([cH]%10[c]81C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(S6)=[S][Th]12345678%10([c]%11([cH]2[c]3([c]4([cH]1%11)C(C)(C)C)C(C)(C)C)C(C)(C)C)([cH]1[c]5([c]6([cH]7[c]81C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(S%10)=[S][Th]12345678%10([c]%11([cH]2[c]3([c]4([cH]1%11)C(C)(C)C)C(C)(C)C)C(C)(C)C)(SC(=[S]9)S5)[cH]1[c]6([c]7([cH]8[c]1%10C(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1 |
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 | 35.843 ± 0.002 Å |
b | 35.843 ± 0.002 Å |
c | 18.753 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 20865 ± 3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.0872 |
Residual factor for significantly intense reflections | 0.0451 |
Weighted residual factors for significantly intense reflections | 0.0859 |
Weighted residual factors for all reflections included in the refinement | 0.0921 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.765 |
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/4106638.html
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Users of the data should acknowledge the original authors of the
structural data.