Crystallography Open Database

Information card for entry 4086519

Preview

Coordinates	4086519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H49 N3 Th
Calculated formula	C43 H49 N3 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=C[C@@H]([C@H](c2ccccc2)N%10c2ccccc2)N91)C)C)C)C.[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=C[C@H]([C@@H](c2ccccc2)N%10c2ccccc2)N91)C)C)C)C
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	20.825 ± 0.012 Å
b	22.131 ± 0.012 Å
c	17.786 ± 0.01 Å
α	90°
β	110.706 ± 0.01°
γ	90°
Cell volume	7668 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1108
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1782
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4086519.cif
183320	2016-06-11	cif/ Adding structures of 4086513, 4086514, 4086515, 4086516, 4086517, 4086518, 4086519, 4086520, 4086521, 4086522, 4086523 via cif-deposit CGI script.	4086519.cif