Crystallography Open Database

Information card for entry 4130520

Preview

Coordinates	4130520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H61 F18 N7 P3
Calculated formula	C64 H61 F18 N7 P3
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	27.8633 ± 0.0018 Å
b	19.6876 ± 0.0013 Å
c	14.3635 ± 0.0009 Å
α	90°
β	121.019 ± 0.002°
γ	90°
Cell volume	6752.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1135
Residual factor for significantly intense reflections	0.1005
Weighted residual factors for significantly intense reflections	0.2952
Weighted residual factors for all reflections included in the refinement	0.3082
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
240927 (current)	2019-11-25	cif/ Adding structures of 4130520 via cif-deposit CGI script.	4130520.cif