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Information card for entry 4086518
Preview
Coordinates | 4086518.cif |
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Original paper (by DOI) | HTML |
Formula | C50 H56 N2 S Th |
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Calculated formula | C50 H56 N2 S Th |
SMILES | [c]12([c]3([c]4([c]5([c]1(C)[Th]16789%102345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)[n]1ccccc1c1cccc(C(c2ccccc2)(c2ccccc2)S%10)[n]91)C)C)C)C.Cc1ccccc1 |
Title of publication | Preparation of (η5-C5Me5)2Th(bipy) and Its Reactivity toward Small Molecules |
Authors of publication | Yang, Pikun; Zhou, Enwei; Fang, Bo; Hou, Guohua; Zi, Guofu; Walter, Marc D. |
Journal of publication | Organometallics |
Year of publication | 2016 |
a | 10.4662 ± 0.001 Å |
b | 11.7308 ± 0.0011 Å |
c | 17.3984 ± 0.0016 Å |
α | 93.16 ± 0.002° |
β | 103.261 ± 0.002° |
γ | 98.499 ± 0.002° |
Cell volume | 2047.5 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.0554 |
Residual factor for significantly intense reflections | 0.0419 |
Weighted residual factors for significantly intense reflections | 0.0783 |
Weighted residual factors for all reflections included in the refinement | 0.0832 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
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/4086518.html
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Users of the data should acknowledge the original authors of the
structural data.