Crystallography Open Database

Information card for entry 4128738

Preview

Coordinates	4128738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H49 Cl5 N4 O3 Th
Calculated formula	C35 H49 Cl5 N4 O3 Th
SMILES	[Th]123456(Cl)O[N]3(c3c(C[N]6(Cc6ccccc6[N]4(O1)C(C)(C)C)Cc1ccccc1[N]5(O2)C(C)(C)C)cccc3)C(C)(C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	Multiple Bonding in Lanthanides and Actinides: Direct Comparison of Covalency in Thorium(IV)- and Cerium(IV)-Imido Complexes.
Authors of publication	Cheisson, Thibault; Kersey, Kyle D.; Mahieu, Nolwenn; McSkimming, Alex; Gau, Michael R.; Carroll, Patrick J.; Schelter, Eric J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	23
Pages of publication	9185 - 9190
a	11.3484 ± 0.0007 Å
b	20.8006 ± 0.0012 Å
c	17.0866 ± 0.001 Å
α	90°
β	102.202 ± 0.002°
γ	90°
Cell volume	3942.2 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0205
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0479
Weighted residual factors for all reflections included in the refinement	0.0491
Goodness-of-fit parameter for all reflections included in the refinement	1.251
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
221813 (current)	2019-11-03	cif/ Adding structures of 4128738, 4128739, 4128740, 4128741, 4128742, 4128743 via cif-deposit CGI script.	4128738.cif