Crystallography Open Database

Information card for entry 7248003

Preview

Coordinates	7248003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H9 Cl2 F3 Mo0.822 N2 O7 S W0.178
Calculated formula	C20 H9 Cl2 F3 Mo0.82222 N2 O7 S W0.17778
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	10.1988 ± 0.0004 Å
b	10.2849 ± 0.0004 Å
c	13.3894 ± 0.0005 Å
α	73.18 ± 0.001°
β	85.274 ± 0.002°
γ	62.991 ± 0.002°
Cell volume	1195.77 ± 0.08 Å³
Cell temperature	105 K
Ambient diffraction temperature	105 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.1098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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