Crystallography Open Database

Information card for entry 4518067

Preview

Coordinates	4518067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H140 Cl2 N8 Nd2 O6
Calculated formula	C91 H140 Cl2 N8 Nd2 O6
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	15.1068 ± 0.0014 Å
b	15.5306 ± 0.0014 Å
c	23.406 ± 0.002 Å
α	81.311 ± 0.003°
β	86.361 ± 0.003°
γ	61.117 ± 0.003°
Cell volume	4752.9 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4518067.cif