Crystallography Open Database

Information card for entry 1557762

Preview

Coordinates	1557762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H21 B F20 N2
Calculated formula	C35 H21 B F20 N2
SMILES	Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.n1(c[n+](cc1)C(C)(C)C)C(C)(C)C
Title of publication	SET processes in Lewis acid‒base reactions: the tritylation of N-heterocyclic carbenes
Authors of publication	Dong, Zhaowen; Pezzato, Cristian; Sienkiewicz, Andrzej; Scopelliti, Rosario; Fadaei-Tirani, Farzaneh; Severin, Kay
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	29
Pages of publication	7615 - 7618
a	8.40488 ± 0.00013 Å
b	18.0272 ± 0.0003 Å
c	11.0843 ± 0.00015 Å
α	90°
β	91.4773 ± 0.0013°
γ	90°
Cell volume	1678.9 ± 0.04 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257282 (current)	2020-10-06	cif/ Updating files of 1557761, 1557762, 1557763, 1557764 Original log message: Adding full bibliography for 1557761--1557764.cif.	1557762.cif
254937	2020-08-06	cif/ Updating files of 1557761, 1557762, 1557763, 1557764 Original log message: Adding full bibliography for 1557761--1557764.cif.	1557762.cif
250577	2020-04-10	cif/ Adding structures of 1557761, 1557762, 1557763, 1557764 via cif-deposit CGI script.	1557762.cif