Crystallography Open Database

Information card for entry 4086521

Preview

Coordinates	4086521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H76 N2 S4 Th2
Calculated formula	C60 H76 N2 S4 Th2
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Th]167892345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)N(C(S[Th]12345678([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)N(C(=S)S9)c1ccccc1)=S)c1ccccc1)C)C)C)C.c1ccccc1
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	12.555 ± 0.002 Å
b	16.993 ± 0.003 Å
c	12.738 ± 0.002 Å
α	90°
β	95.557 ± 0.003°
γ	90°
Cell volume	2704.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0724
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183320 (current)	2016-06-11	cif/ Adding structures of 4086513, 4086514, 4086515, 4086516, 4086517, 4086518, 4086519, 4086520, 4086521, 4086522, 4086523 via cif-deposit CGI script.	4086521.cif