Crystallography Open Database

Information card for entry 1574398

Preview

Coordinates	1574398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 B Cl2 F4 S2
Calculated formula	C23 H17 B Cl2 F4 S2
Title of publication	Functionalization and solubilization of polycyclic aromatic compounds by sulfoniumization
Authors of publication	Erchinger, Johannes E.; Okumura, Tsubasa; Nakata, Kanami; Shimizu, Daisuke; Daniliuc, Constantin; Amaike, Kazuma; Glorius, Frank; Itami, Kenichiro; Ito, Hideto
Journal of publication	Chemical Science
Year of publication	2025
a	10.3623 ± 0.0003 Å
b	10.749 ± 0.0003 Å
c	11.4494 ± 0.0003 Å
α	65.158 ± 0.001°
β	86.14 ± 0.001°
γ	73.882 ± 0.001°
Cell volume	1110.01 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	single crystal
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299278 (current)	2025-04-12	cif/ Adding structures of 1574397, 1574398, 1574399, 1574400 via cif-deposit CGI script.	1574398.cif