Crystallography Open Database

Information card for entry 4086381

Preview

Coordinates	4086381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 Th
Calculated formula	C42 H54 Th
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Th]123456789([c]2([c]6([c]7([c]8([c]29C)C)C)C)C)C(=C(C(=C1C(C)C)c1ccccc1)C(C)C)c1ccccc1)C)C)C)C
Title of publication	Steric and Electronic Influences of Internal Alkynes on the Formation of Thorium Metallacycles: A Combined Experimental and Computational Study
Authors of publication	Fang, Bo; Hou, Guohua; Zi, Guofu; Ding, Wanjian; Walter, Marc D.
Journal of publication	Organometallics
Year of publication	2016
a	12.369 ± 0.004 Å
b	16.345 ± 0.005 Å
c	35.742 ± 0.009 Å
α	90°
β	100.04 ± 0.01°
γ	90°
Cell volume	7115 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
173447 (current)	2016-01-05	cif/ Adding structures of 4086379, 4086380, 4086381, 4086382, 4086383, 4086384, 4086385 via cif-deposit CGI script.	4086381.cif