Crystallography Open Database

Information card for entry 1559098

Preview

Coordinates	1559098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 F2 N
Calculated formula	C23 H19 F2 N
SMILES	Cc1c(C)c2ccccc2n1C(c1ccc(cc1)F)c1ccc(cc1)F
Title of publication	Triarylborane catalysed N-alkylation of amines with aryl esters
Authors of publication	Nori, Valeria; Dasgupta, Ayan; Babaahmadi, Rasool; Carlone, Armando; Ariafard, Alireza; Melen, Rebecca L.
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	22
Pages of publication	7523 - 7530
a	8.9007 ± 0.0004 Å
b	11.1893 ± 0.0004 Å
c	18.1967 ± 0.0007 Å
α	90°
β	93.764 ± 0.004°
γ	90°
Cell volume	1808.35 ± 0.13 Å³
Cell temperature	199.9 ± 0.2 K
Ambient diffraction temperature	199.9 ± 0.2 K
Number of distinct elements	4
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	0.0638
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
259601 (current)	2020-12-06	cif/ Updating files of 1559097, 1559098 Original log message: Adding full bibliography for 1559097--1559098.cif.	1559098.cif
256474	2020-09-17	cif/ Adding structures of 1559097, 1559098 via cif-deposit CGI script.	1559098.cif