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Information card for entry 4133351
Preview
Coordinates | 4133351.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H93 P Th |
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Calculated formula | C58 H93 P Th |
SMILES | [c]12([cH]3[c]4([cH]5[c]1(C(C)(C)C)[Th]16782345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)=Pc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1 |
Title of publication | A Base-Free Terminal Actinide Phosphinidene Metallocene: Synthesis, Structure, Reactivity, and Computational Studies. |
Authors of publication | Zhang, Congcong; Hou, Guohua; Zi, Guofu; Ding, Wanjian; Walter, Marc D. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2018 |
Journal volume | 140 |
Journal issue | 43 |
Pages of publication | 14511 - 14525 |
a | 10.6013 ± 0.0002 Å |
b | 31.8019 ± 0.0006 Å |
c | 15.7364 ± 0.0003 Å |
α | 90° |
β | 94.685 ± 0.002° |
γ | 90° |
Cell volume | 5287.67 ± 0.17 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 K |
Number of distinct elements | 4 |
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 | 0.0527 |
Residual factor for significantly intense reflections | 0.0458 |
Weighted residual factors for significantly intense reflections | 0.1089 |
Weighted residual factors for all reflections included in the refinement | 0.1127 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.