Crystallography Open Database

Information card for entry 4515712

Preview

Coordinates	4515712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H12.5 Al Cl F15.5 N
Calculated formula	C30 H13 Al Cl F15.5 N
SMILES	[Al]([N]1(C)CCc2cc(Cl)ccc12)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1(ccccc1)F
Title of publication	Switchable C‒H Silylation of Indoles Catalyzed by a Thermally Induced Frustrated Lewis Pair
Authors of publication	Han, Yuxi; Zhang, Sutao; He, Jianghua; Zhang, Yuetao
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	9
Pages of publication	8765
a	10.307 ± 0.0013 Å
b	26.879 ± 0.003 Å
c	20.89 ± 0.003 Å
α	90°
β	101.156 ± 0.002°
γ	90°
Cell volume	5678 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1086
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1831
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
225844 (current)	2019-11-10	cif/ Adding structures of 4515712 via cif-deposit CGI script.	4515712.cif