Crystallography Open Database

Information card for entry 1574408

Preview

Coordinates	1574408.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(SIMes)BH2(ASCO)
Chemical name	7
Formula	C25.5 H32 As B N2 O
Calculated formula	C25.5 H32 As B N2 O
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	7.5069 ± 0.0004 Å
b	18.7077 ± 0.0016 Å
c	17.6728 ± 0.0007 Å
α	90°
β	90.683 ± 0.005°
γ	90°
Cell volume	2481.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1611
Residual factor for significantly intense reflections	0.1157
Weighted residual factors for significantly intense reflections	0.3318
Weighted residual factors for all reflections included in the refinement	0.3669
Goodness-of-fit parameter for all reflections included in the refinement	1.317
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.	1574408.cif