Crystallography Open Database

Information card for entry 4518070

Preview

Coordinates	4518070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H30 Br3 N
Calculated formula	C39 H30 Br3 N
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	9.3851 ± 0.0019 Å
b	11.778 ± 0.003 Å
c	14.503 ± 0.003 Å
α	102.267 ± 0.007°
β	92.88 ± 0.007°
γ	94.271 ± 0.006°
Cell volume	1558.6 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
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.	4518070.cif