Crystallography Open Database

Information card for entry 7128939

Preview

Coordinates	7128939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 F3 N O4 S
Calculated formula	C23 H18 F3 N O4 S
SMILES	S1(=O)(=O)c2cc(N(C)C)ccc2C(=C2C=CC(=O)C=C12)c1c(cc(OC)cc1)C(F)(F)F
Title of publication	Red emissive sulfone-rhodols as mitochondrial imaging agents.
Authors of publication	Vygranenko, Kateryna V.; Poronik, Yevgen M.; Wrzosek, Antoni; Szewczyk, Adam; Gryko, Daniel T.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	63
Pages of publication	7782 - 7785
a	20.3851 ± 0.001 Å
b	12.4673 ± 0.0005 Å
c	8.0484 ± 0.0004 Å
α	90°
β	92.394 ± 0.003°
γ	90°
Cell volume	2043.69 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1516
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268481 (current)	2021-09-04	cif/ Adding structures of 7128939 via cif-deposit CGI script.	7128939.cif