Crystallography Open Database

Information card for entry 4130525

Preview

Coordinates	4130525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H78 F30 N12 P5
Calculated formula	C72 H78 F30 N12 P5
Title of publication	Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes.
Authors of publication	Cheng, Chuyang; Cheng, Tao; Xiao, Hai; Krzyaniak, Matthew D.; Wang, Yuping; McGonigal, Paul R.; Frasconi, Marco; Barnes, Jonathan C.; Fahrenbach, Albert C.; Wasielewski, Michael R.; Goddard, 3rd, William A; Stoddart, J. Fraser
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	26
Pages of publication	8288 - 8300
a	13.9238 ± 0.0014 Å
b	18.0258 ± 0.0017 Å
c	19.2008 ± 0.0018 Å
α	87.542 ± 0.005°
β	74.7 ± 0.006°
γ	83.934 ± 0.006°
Cell volume	4621.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2417
Residual factor for significantly intense reflections	0.1656
Weighted residual factors for significantly intense reflections	0.4604
Weighted residual factors for all reflections included in the refinement	0.5072
Goodness-of-fit parameter for all reflections included in the refinement	1.7
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
240932 (current)	2019-11-25	cif/ Adding structures of 4130525 via cif-deposit CGI script.	4130525.cif