Crystallography Open Database

Information card for entry 7044360

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Structure parameters

Formula	C46 H56 N4 O2 Th
Calculated formula	C46 H56 N4 O2 Th
SMILES	[Th]123(Oc4c(cccc4C(C)C)C(C)C)(Oc4c(C(C)C)cccc4C(C)C)N4c5c(N1C(=CC(=[N]3c1ccccc1[N]2=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	11.203 ± 0.003 Å
b	17.832 ± 0.004 Å
c	20.941 ± 0.005 Å
α	90°
β	101.962 ± 0.005°
γ	90°
Cell volume	4092.6 ± 1.7 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	5
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	0.044
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044360.cif
201541	2017-09-30	cif/ Adding structures of 7044355, 7044356, 7044357, 7044358, 7044359, 7044360, 7044361, 7044362, 7044363, 7044364, 7044365, 7044366 via cif-deposit CGI script.	7044360.cif