Crystallography Open Database

Information card for entry 7248002

Preview

Coordinates	7248002.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TNSUmeF2
Formula	C20 H8 Cl2 F5 Mo N O5 S
Calculated formula	C20 H8 Cl2 F5 Mo N O5 S
SMILES	[Mo](C#N)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].[S+]1(c2ccc(F)cc2c2c1ccc(F)c2)C(F)(F)F.ClCCl
Title of publication	CF3-substituted sulfonium cations as efficient chalcogen bond donors towards cyanometalates
Authors of publication	Streit, Tim-Niclas; Gomila, Rosa M.; Sievers, Robin; Frontera, Antonio; Malischewski, Moritz
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	5
Pages of publication	594 - 598
a	18.1737 ± 0.0007 Å
b	10.1525 ± 0.0003 Å
c	25.8418 ± 0.0007 Å
α	90°
β	90.06 ± 0.002°
γ	90°
Cell volume	4768 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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
289438 (current)	2024-02-04	cif/ Updating files of 7248001, 7248002, 7248003 Original log message: Adding full bibliography for 7248001--7248003.cif.	7248002.cif
289038	2024-01-12	cif/ Adding structures of 7248001, 7248002, 7248003 via cif-deposit CGI script.	7248002.cif