Crystallography Open Database

Information card for entry 4513442

Preview

Coordinates	4513442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 B F4 N
Calculated formula	C21 H16 B F4 N
SMILES	[B](F)(F)(F)[F-].c1ccc(c2c(c3ccccc3)ccc3cccc[n+]23)cc1
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	6.1068 ± 0.0003 Å
b	15.2343 ± 0.0008 Å
c	18.4646 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1717.81 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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.	4513442.cif
152481	2015-07-24	cif/ Adding structures of 4513442 via cif-deposit CGI script.	4513442.cif