Crystallography Open Database

Information card for entry 4513441

Preview

Coordinates	4513441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 F3 N O3 S
Calculated formula	C22 H16 F3 N O3 S
SMILES	c1(c(ccc2cccc[n+]12)c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Cooperative C(sp3)‒H and C(sp2)‒H Activation of 2-Ethylpyridines by Copper and Rhodium: A Route toward Quinolizinium Salts
Authors of publication	Luo, Ching-Zong; Gandeepan, Parthasarathy; Wu, Yun-Ching; Tsai, Chia-Hung; Cheng, Chien-Hong
Journal of publication	ACS Catalysis
Year of publication	2015
Journal volume	5
Journal issue	8
Pages of publication	4837
a	40.887 ± 0.002 Å
b	9.2404 ± 0.0005 Å
c	27.6197 ± 0.0013 Å
α	90°
β	131.709 ± 0.002°
γ	90°
Cell volume	7790.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0722
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
154541 (current)	2015-09-05	cif/ Updating files of 4513441, 4513442, 4513443 Original log message: Adding full bibliography for 4513441--4513443.cif.	4513441.cif
152480	2015-07-24	cif/ Adding structures of 4513441 via cif-deposit CGI script.	4513441.cif