Crystallography Open Database

Information card for entry 4128742

Preview

Coordinates	4128742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H84 F6 K N7 O9 Th
Calculated formula	C59 H84 F6 K N7 O9 Th
SMILES	[Th]12345(O[N]3(c3c(CN(Cc6ccccc6[N]4(O1)C(C)(C)C)Cc1ccccc1[N]5(O2)C(C)(C)C)cccc3)C(C)(C)C)=Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
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	11.8126 ± 0.0006 Å
b	12.0421 ± 0.0006 Å
c	25.5193 ± 0.0012 Å
α	94.897 ± 0.002°
β	95.005 ± 0.002°
γ	118.644 ± 0.002°
Cell volume	3139.9 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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.	4128742.cif