Crystallography Open Database

Information card for entry 7044364

Preview

Coordinates	7044364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H98 Cl2 N8 O2 Th2
Calculated formula	C80 H98 Cl2 N8 O2 Th2
SMILES	[Th]1234([Cl][Th]567([Cl]1)(Oc1c(C(C)C)cccc1C(C)C)[N]1=C(C=C(N5c5ccccc5[N]6=C(C)C=C(N7c5c1cccc5)C)C)C)(Oc1c(C(C)C)cccc1C(C)C)N1c5ccccc5N2C(=CC(=[N]3c2c([N]4=C(C)C=C1C)cccc2)C)C.C(CCCC)C.c1ccccc1
Title of publication	New supporting ligands in actinide chemistry: tetramethyltetraazaannulene complexes with thorium and uranium
Authors of publication	Hohloch, Stephan; Garner, Mary E.; Parker, Bernard F.; Arnold, John
Journal of publication	Dalton Trans.
Year of publication	2017
a	14.5644 ± 0.0006 Å
b	25.043 ± 0.0011 Å
c	20.6741 ± 0.0008 Å
α	90°
β	96.878 ± 0.002°
γ	90°
Cell volume	7486.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
201541 (current)	2017-09-30	cif/ Adding structures of 7044355, 7044356, 7044357, 7044358, 7044359, 7044360, 7044361, 7044362, 7044363, 7044364, 7044365, 7044366 via cif-deposit CGI script.	7044364.cif