Crystallography Open Database

Information card for entry 7042597

Preview

Coordinates	7042597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H43 Cl2 N5 O4 Th
Calculated formula	C39 H43 Cl2 N5 O4 Th
SMILES	[Th]123(Cl)(Cl)(Oc4c(OCC)cccc4C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2c(O1)c(OCC)ccc2)([n]1ccccc1)[n]1ccccc1.n1ccccc1.[Th]123(Cl)(Cl)(Oc4c(OCC)cccc4C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2c(O1)c(OCC)ccc2)([n]1ccccc1)[n]1ccccc1.n1ccccc1
Title of publication	Schiff base thorium(iv) and uranium(iv) chloro complexes: synthesis, substitution and oxidation chemistry.
Authors of publication	Stobbe, Brian C.; Powell, Douglas R.; Thomson, Robert K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	15
Pages of publication	4888 - 4892
a	16.806 ± 0.013 Å
b	14.283 ± 0.011 Å
c	15.268 ± 0.012 Å
α	90°
β	92.515 ± 0.014°
γ	90°
Cell volume	3661 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1747
Residual factor for significantly intense reflections	0.1052
Weighted residual factors for significantly intense reflections	0.1978
Weighted residual factors for all reflections included in the refinement	0.2203
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
196471 (current)	2017-05-06	cif/ Updating files of 7042596, 7042597, 7042598, 7042599, 7042600 Original log message: Adding full bibliography for 7042596--7042600.cif.	7042597.cif
194470	2017-03-24	cif/ Adding structures of 7042596, 7042597, 7042598, 7042599, 7042600 via cif-deposit CGI script.	7042597.cif