Crystallography Open Database

Information card for entry 4086518

Preview

Coordinates	4086518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H56 N2 S Th
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]1ccccc1C1=CC=CC(C(c2ccccc2)(c2ccccc2)S%10)N91)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 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.	4086518.cif