Crystallography Open Database

Information card for entry 4086517

Preview

Coordinates	4086517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 N2 Th
Calculated formula	C36 H46 N2 Th
SMILES	[c]12(C)[c]3(C)[c]4(C)[c]([c]15C)(C)[Th]123456789([c]2([c]6([c]7([c]8([c]29C)C)C)C)C)N(c2ccc(cc2)C)C=CN1c1ccc(C)cc1
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	14.1507 ± 0.0012 Å
b	14.6696 ± 0.0013 Å
c	16.1013 ± 0.0014 Å
α	71.35 ± 0.001°
β	78.243 ± 0.001°
γ	89.334 ± 0.001°
Cell volume	3095.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4086517.cif