Crystallography Open Database

Information card for entry 7044355

Preview

Coordinates	7044355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 Cl2 N4 O2 Th
Calculated formula	C30 H38 Cl2 N4 O2 Th
SMILES	[Th]123(Cl)(Cl)([O]4CCCC4)([O]4CCCC4)N4c5c([N]2=C(C=C(N1c1ccccc1[N]3=C(C=C4C)C)C)C)cccc5
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	9.1064 ± 0.0003 Å
b	12.5806 ± 0.0004 Å
c	26.4577 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3031.1 ± 0.17 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
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	0.0203
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0473
Weighted residual factors for all reflections included in the refinement	0.0476
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	7044355.cif