Crystallography Open Database

Information card for entry 4130522

Preview

Coordinates	4130522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H72 F18 N8 P3
Calculated formula	C70 H72 F18 N8 P3
SMILES	C1[n+]2ccc(cc2)c2cc[n+](cc2)Cc2ccc(C[n+]3ccc(cc3)c3cc[n+](cc3)Cc3ccc1cc3)cc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]1(ccc(cc1)c1cc[n+](cc1)CCc1cc(cc(c1)C)C)CCc1cc(cc(c1)C)C.N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
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	9.938 ± 0.002 Å
b	13.616 ± 0.003 Å
c	14.482 ± 0.003 Å
α	113.563 ± 0.006°
β	99.933 ± 0.007°
γ	101.953 ± 0.007°
Cell volume	1684.6 ± 0.6 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	0.0313
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240929 (current)	2019-11-25	cif/ Adding structures of 4130522 via cif-deposit CGI script.	4130522.cif