Crystallography Open Database

Information card for entry 4086515

Preview

Coordinates	4086515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 Se2 Th
Calculated formula	C38 H46 Se2 Th
SMILES	[c]14([c]2([c]3([c]([c]15C)(C)[Th]12345678([c]9([c]1([c]6([c]7([c]89C)C)C)C)C)([Se]c1ccccc1)[Se]c1ccccc1)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	15.4398 ± 0.0017 Å
b	16.1455 ± 0.0017 Å
c	27.715 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6908.9 ± 1.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4086515.cif