Crystallography Open Database

Information card for entry 1574784

Preview

Coordinates	1574784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N2 O4 S
Calculated formula	C16 H16 N2 O4 S
Title of publication	Access to amidines via C(sp2)–N coupling of trifluoroborate-iminiums with N-fluorobenzenesulfonimide
Authors of publication	Knez, Damijan; Šterman, Andrej; Sosič, Izidor; Perdih, Franc; Nuñez, Gonzalo D.; Knaflič, Tilen; Arčon, Denis; Besora, Maria; Carbó, Jorge J.; Fernández, Elena; Časar, Zdenko
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	26
Pages of publication	12012 - 12023
a	7.626 ± 0.0001 Å
b	10.8033 ± 0.0002 Å
c	36.368 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2996.21 ± 0.09 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
300565 (current)	2025-07-06	cif/ Updating files of 1574783, 1574784, 1574785, 1574786, 1574787, 1574788, 1574789, 1574790 Original log message: Adding full bibliography for 1574783--1574790.cif.	1574784.cif
299948	2025-06-04	cif/ Adding structures of 1574783, 1574784, 1574785, 1574786, 1574787, 1574788, 1574789, 1574790 via cif-deposit CGI script.	1574784.cif