Crystallography Open Database

Information card for entry 1546973

Preview

Coordinates	1546973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H108 O6
Calculated formula	C75 H108 O6
SMILES	Oc1c(Cc2c(c(c(c(c2C)Cc2c(O)c(cc(c2)C)C23CC4CC(CC(C2)C4)C3)C)Cc2c(O)c(cc(c2)C)C23CC4CC(CC(C2)C4)C3)C)cc(cc1C12CC3CC(CC(C1)C3)C2)C.O(CC)CC.O(CC)CC.O(CC)CC
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	13.904 ± 0.003 Å
b	15.774 ± 0.003 Å
c	16.856 ± 0.003 Å
α	99.238 ± 0.003°
β	109.444 ± 0.002°
γ	106.032 ± 0.003°
Cell volume	3217.8 ± 1.1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1119
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
200357 (current)	2017-09-08	cif/ Adding structures of 1546967, 1546968, 1546969, 1546970, 1546971, 1546972, 1546973, 1546974, 1546975 via cif-deposit CGI script.	1546973.cif