Crystallography Open Database

Information card for entry 1546974

Preview

Coordinates	1546974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H75 Er O3
Calculated formula	C63 H75 Er O3
SMILES	[Er]12345678Oc9c(C[c]%104[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(CC(C1)C3)C2)C
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	12.7631 ± 0.0014 Å
b	15.646 ± 0.0017 Å
c	29.91 ± 0.003 Å
α	90°
β	96.4368 ± 0.0015°
γ	90°
Cell volume	5935.1 ± 1.1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
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	0.0565
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0741
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.	1546974.cif