Crystallography Open Database

Information card for entry 4035495

Preview

Coordinates	4035495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H68 Al2 F72 N2 O14
Calculated formula	C96 H68 Al2 F72 N2 O14
SMILES	c1(ccc(cc1)OC)N(c1ccc(OC)cc1)c1ccc(cc1)c1cc2ccc1CCc1ccc(c(c1)c1ccc(N(c3ccc(cc3)OC)c3ccc(OC)cc3)cc1)CC2.FC(F)(F)C(O[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.O1CCCC1.FC(F)(F)C(O[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.O1CCCC1
Title of publication	Studies on the Bridge Dependence of Bis(triarylamine) Diradical Dications: Long-Range π-Conjugation and π-π Coupling Systems.
Authors of publication	Li, Shuyu; Yuan, Ningning; Fang, Yong; Chen, Chao; Wang, Lei; Feng, Rui; Zhao, Yue; Cui, Haiyan; Wang, Xinping
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	7
Pages of publication	3651 - 3656
a	10.3012 ± 0.0009 Å
b	26.935 ± 0.002 Å
c	20.455 ± 0.002 Å
α	90°
β	101.508 ± 0.003°
γ	90°
Cell volume	5561.4 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1132
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1652
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
226945 (current)	2019-11-11	cif/ Adding structures of 4035493, 4035494, 4035495 via cif-deposit CGI script.	4035495.cif