Crystallography Open Database

Information card for entry 7160620

Preview

Coordinates	7160620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H7 F3 N2 O3 S
Calculated formula	C5 H7 F3 N2 O3 S
Title of publication	Multi-purpose thiocyanate protic ionic liquids in chemodivergent transformations of imidazolidin-2-(thi)one-based diols
Authors of publication	Ermolaev, Valery P.; Ratmanova, Nina K.; Baranov, Vladimir Vladimirovich; Levina, Irina I.; Khrustalev, Victor N.; Ivanova, Olga Alexandrovna; Kravchenko, Angelina N.; Trushkov, Igor V.; Andreev, Ivan A.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2025
a	6.7288 ± 0.0004 Å
b	15.3912 ± 0.0009 Å
c	8.7864 ± 0.0005 Å
α	90°
β	96.701 ± 0.001°
γ	90°
Cell volume	903.74 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0425
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
300287 (current)	2025-07-02	cif/ Adding structures of 7160619, 7160620, 7160621, 7160622 via cif-deposit CGI script.	7160620.cif