Crystallography Open Database

Information card for entry 7246971

Preview

Coordinates	7246971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 B F4 Mo O2 S2
Calculated formula	C17 H19 B F4 Mo O2 S2
SMILES	[Mo]12345([S](c6ccccc6)CC[c]61[cH]2[cH]4[cH]5[cH]36)([S](C)C)(C#[O])C#[O].[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	13.9423 ± 0.0001 Å
b	12.2959 ± 0.0001 Å
c	23.7796 ± 0.0002 Å
α	90°
β	105.945 ± 0.001°
γ	90°
Cell volume	3919.77 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0196
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0519
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
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
284738 (current)	2023-07-01	cif/ Adding structures of 7246965, 7246966, 7246967, 7246968, 7246969, 7246970, 7246971, 7246972 via cif-deposit CGI script.	7246971.cif