Crystallography Open Database

Information card for entry 7246969

Preview

Coordinates	7246969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 B F4 Mo N O2 S
Calculated formula	C13 H16 B F4 Mo N O2 S
SMILES	[Mo]12345([S](CC[c]61[cH]5[cH]4[cH]3[cH]26)CC)([N]#CC)(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	14.4687 ± 0.0006 Å
b	9.4064 ± 0.0004 Å
c	12.9891 ± 0.0006 Å
α	90°
β	108.546 ± 0.002°
γ	90°
Cell volume	1675.99 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	7246969.cif