Crystallography Open Database

Information card for entry 1574414

Preview

Coordinates	1574414.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(SIMes)BH2C(Ph)B(Ph)S(C4PPh3)
Chemical name	5
Formula	C63 H61 B2 N2 P S
Calculated formula	C63 H61 B2 N2 P S
Title of publication	Synthesis and Reactivity of a Parent Phosphathioethynolatoborane and a Boraarsaketene
Authors of publication	Jürgensen, Malte; Kunz, Tanja; Arrowsmith, Merle; Dietz, Maximilian; Hagspiel, Stephan; Braunschweig, Holger
Journal of publication	Chemical Science
Year of publication	2025
a	9.4437 ± 0.0001 Å
b	20.1987 ± 0.0001 Å
c	26.6309 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	5079.86 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~2,3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299281 (current)	2025-04-12	cif/ Adding structures of 1574408, 1574409, 1574410, 1574411, 1574412, 1574413, 1574414 via cif-deposit CGI script.	1574414.cif