Crystallography Open Database

Information card for entry 4518077

Preview

Coordinates	4518077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H50 F9 N4 Nd O4
Calculated formula	C39.9996 H49.9992 F9 N4 Nd O4
Title of publication	Understanding Molecular Factors That Determine Performance in the Rare Earth (TriNOx) Separations System
Authors of publication	Cole, Bren E.; Cheisson, Thibault; Nelson, Joshua J. M.; Higgins, Robert F.; Gau, Michael R.; Carroll, Patrick J.; Schelter, Eric J.
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2020
a	14.5759 ± 0.0013 Å
b	14.5759 ± 0.0013 Å
c	12.1484 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	2235.2 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.023
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.0474
Weighted residual factors for all reflections included in the refinement	0.0486
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
256625 (current)	2020-09-23	cif/ Adding structures of 4518067, 4518068, 4518069, 4518070, 4518071, 4518072, 4518073, 4518074, 4518075, 4518076, 4518077 via cif-deposit CGI script.	4518077.cif