Crystallography Open Database

Information card for entry 1564939

Preview

Coordinates	1564939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 B Cu F10 N4 O S2
Calculated formula	C19 H14 B Cu F10 N4 O S2
SMILES	[Cu]1([n]2n(ccc2S(F)(F)(F)(F)F)[B](n2[n]1c(S(F)(F)(F)(F)F)cc2)(c1ccccc1)c1ccccc1)C#[O]
Title of publication	When SF5 outplays CF3: Effects of pentafluorosulfanyl decorated scorpionates on copper
Authors of publication	Noonikara Poyil, Anurag; Muñoz-castro, A.; Boretskyi, Andrii; Mykhailiuk, Pavel K.; Dias, Rasika
Journal of publication	Chemical Science
Year of publication	2021
a	11.5023 ± 0.0004 Å
b	14.7295 ± 0.0005 Å
c	15.6519 ± 0.0006 Å
α	80.195 ± 0.002°
β	74.824 ± 0.002°
γ	68.378 ± 0.002°
Cell volume	2371.16 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269972 (current)	2021-10-16	cif/ Adding structures of 1564937, 1564938, 1564939, 1564940 via cif-deposit CGI script.	1564939.cif