Crystallography Open Database

Information card for entry 1546972

Preview

Coordinates	1546972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H131.5 Dy K O13
Calculated formula	C91 H131.5 Dy K O13
SMILES	[DyH]12345678Oc9c(C[c]4%10[c]3([c]8([c]7([c]6([c]5%10C)Cc3c(O1)c(cc(c3)C)C13CC4CC(CC(C1)C4)C3)C)Cc1c(O2)c(cc(c1)C)C12CC3CC(CC(C1)C3)C2)C)cc(cc9C12CC3CC(C1)CC(C3)C2)C.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Comparisons of Lanthanide / Actinide +2 Ions in a Tris(aryloxide)arene Coordination Environment
Authors of publication	Fieser, Megan E.; Palumbo, Chad T.; La Pierre, Henry Storms; Halter, Dominik P.; Voora, Vamsee K.; Ziller, Joseph W.; Furche, Filipp; Meyer, Karsten; Evans, William J.
Journal of publication	Chem. Sci.
Year of publication	2017
a	21.7362 ± 0.0014 Å
b	30.613 ± 0.0019 Å
c	25.4472 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	16932.8 ± 1.9 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
200357 (current)	2017-09-08	cif/ Adding structures of 1546967, 1546968, 1546969, 1546970, 1546971, 1546972, 1546973, 1546974, 1546975 via cif-deposit CGI script.	1546972.cif