Crystallography Open Database

Information card for entry 7043420

Preview

Coordinates	7043420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 Cl4 Cu F12 N2
Calculated formula	C34 H30 Cl4 Cu F12 N2
SMILES	FC(c1ccc(C[NH+](CC[NH+](Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)cc1)(F)F.Cl[Cu](Cl)([Cl-])[Cl-]
Title of publication	Insights on the electron-donating and withdrawing effect of the functional groups on mechanochemical dehydrochlorination reactions
Authors of publication	Marti-Rujas, javier; Guo, Fang; Wang, Zhen; Zhang, Jinjing; Li, Hai Tao; Famulari, Antonino
Journal of publication	Dalton Trans.
Year of publication	2017
a	8.363 ± 0.0004 Å
b	13.3324 ± 0.0006 Å
c	31.828 ± 0.0016 Å
α	90°
β	96.605 ± 0.002°
γ	90°
Cell volume	3525.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
198129 (current)	2017-06-24	cif/ Adding structures of 7043420, 7043421, 7043422, 7043423, 7043424, 7043425 via cif-deposit CGI script.	7043420.cif