Crystallography Open Database

Information card for entry 7158207

Preview

Coordinates	7158207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 F3 I N2 O3 S
Calculated formula	C13 H14 F3 I N2 O3 S
SMILES	[I](OS(=O)(=O)C(F)(F)F)c1c(n([n+](c1C)C)c1ccccc1)C
Title of publication	Predicting the catalytic activity of azolium-based halogen bond donors: an experimentally-verified theoretical study.
Authors of publication	Sysoeva, Alexandra A.; Novikov, Alexander S.; Il'in, Mikhail V.; Suslonov, Vitalii V.; Bolotin, Dmitrii S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	35
Pages of publication	7611 - 7620
a	8.3762 ± 0.0004 Å
b	14.1584 ± 0.0007 Å
c	14.0266 ± 0.0007 Å
α	90°
β	97.152 ± 0.004°
γ	90°
Cell volume	1650.52 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.026
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269785 (current)	2021-10-06	cif/ Updating files of 7158206, 7158207, 7158208 Original log message: Adding full bibliography for 7158206--7158208.cif.	7158207.cif
267825	2021-07-30	cif/ Adding structures of 7158206, 7158207, 7158208 via cif-deposit CGI script.	7158207.cif