Crystallography Open Database

Information card for entry 2023176

2023175 << 2023176 >> 2023177

Preview

Coordinates	2023176.cif
Original IUCr paper	HTML

Structure parameters

Common name	2-(Allylthio)pyridine 1,2,4,5-tetrafluoro-3,6-diiodobenzene
Chemical name	Bis[2-(prop-2-en-1-ylsulfanyl)pyridine] 1,2,4,5-tetrafluoro-3,6-diiodobenzene
Formula	C11 H9 F2 I N S
Calculated formula	C22 H18 F4 I2 N2 S2
Title of publication	Crystal structure and Hirshfeld surface analysis of a halogen bond between 2-(allyl-thio)-pyridine and 1,2,4,5-tetra-fluoro-3,6-di-iodo-benzene.
Authors of publication	Risken, Robin; Schrimpf, Tobias; Klotz, Franziska Dorothea; Strohmann, Carsten
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	759 - 762
a	11.184 ± 0.002 Å
b	5.2951 ± 0.0006 Å
c	20.544 ± 0.003 Å
α	90°
β	96.137 ± 0.006°
γ	90°
Cell volume	1209.7 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0218
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0455
Weighted residual factors for all reflections included in the refinement	0.0469
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation probe	x-ray
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
294004 (current)	2024-08-07	cif/ Updating files of 2023176 Original log message: Adding full bibliography for 2023176.cif.	2023176.cif
292527	2024-06-22	cif/ Adding structures of 2023176 via cif-deposit CGI script.	2023176.cif