Crystallography Open Database

Information card for entry 1567614

Preview

Coordinates	1567614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 F3 I2 N O3 S
Calculated formula	C24 H16 F3 I2 N O3 S
Title of publication	Pushing the limits of the hydrogen bond enhanced halogen bond—the case of the C–H hydrogen bond
Authors of publication	Decato, Daniel A.; Sun, Jiyu; Boller, Madeleine R.; Berryman, Orion B.
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	37
Pages of publication	11156 - 11162
a	7.2077 ± 0.0005 Å
b	12.3954 ± 0.0008 Å
c	14.0967 ± 0.0009 Å
α	98.565 ± 0.002°
β	101.823 ± 0.002°
γ	91.413 ± 0.002°
Cell volume	1216.98 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.176
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
278411 (current)	2022-10-07	cif/ Updating files of 1567609, 1567610, 1567611, 1567612, 1567613, 1567614, 1567615, 1567616 Original log message: Adding full bibliography for 1567609--1567616.cif.	1567614.cif
277776	2022-09-13	cif/ Adding structures of 1567609, 1567610, 1567611, 1567612, 1567613, 1567614, 1567615, 1567616 via cif-deposit CGI script.	1567614.cif