Crystallography Open Database

Information card for entry 4133352

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Coordinates	4133352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H92 P S2 Th
Calculated formula	C59 H92 P S2 Th
SMILES	[c]12([cH]3[c]4([cH]5[c]1(C(C)(C)C)[Th]167892345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)SC(S9)=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	14.5566 ± 0.0002 Å
b	25.565 ± 0.0005 Å
c	15.0749 ± 0.0002 Å
α	90°
β	92.616 ± 0.001°
γ	90°
Cell volume	5604.12 ± 0.15 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.057
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243171 (current)	2019-11-26	cif/ Adding structures of 4133350, 4133351, 4133352, 4133353, 4133354, 4133355, 4133356, 4133357, 4133358, 4133359, 4133360, 4133361, 4133362, 4133363, 4133364, 4133365 via cif-deposit CGI script.	4133352.cif