Crystallography Open Database

Information card for entry 7246972

Preview

Coordinates	7246972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 B F4 O2 S W
Calculated formula	C18 H19 B F4 O2 S W
SMILES	[W]123456([S](CC[c]71[cH]5[cH]4[cH]3[cH]27)c1ccccc1)(C#[O])(C#[O])[CH2]=[CH]6C.[B](F)(F)(F)[F-]
Title of publication	Stabilization of propene molybdenum and tungsten half–sandwich complexes by intramolecular coordination of a thioether function
Authors of publication	Hanzl, Lukáš; Vinklárek, Jaromír; Dostál, Libor; Císařová, Ivana; Litecká, Miroslava; Honzíček, Jan
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	29
Pages of publication	19746 - 19756
a	20.4942 ± 0.0007 Å
b	12.2026 ± 0.0004 Å
c	15.1267 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3782.9 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0515
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
284738 (current)	2023-07-01	cif/ Adding structures of 7246965, 7246966, 7246967, 7246968, 7246969, 7246970, 7246971, 7246972 via cif-deposit CGI script.	7246972.cif