Crystallography Open Database

Information card for entry 7062520

Preview

Coordinates	7062520.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-1,2-bis(4-pyridyl)ethene and 1,2,4,5-tetrachloro-3-iodobenzene cocrystal
Formula	C24 H12 Cl8 I2 N2
Calculated formula	C24 H12 Cl8 I2 N2
Title of publication	Preference of halogen bonds over hydrogen bonds within a discrete three-component co-crystal that undergo a [2+2] cycloaddition reaction
Authors of publication	Powell, Conrad J.; Bosch, Eric; Krueger, Herman R.; Groeneman, Ryan H.
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	28
Pages of publication	13084 - 13087
a	4.065 ± 0.0001 Å
b	11.0283 ± 0.0002 Å
c	32.1854 ± 0.0006 Å
α	90°
β	91.484 ± 0.002°
γ	90°
Cell volume	1442.39 ± 0.05 Å³
Cell temperature	299.36 ± 0.13 K
Ambient diffraction temperature	299.36 ± 0.13 K
Number of distinct elements	5
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	0.0467
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.0334
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
285481 (current)	2023-08-05	cif/ Updating files of 7062520, 7062521, 7062522 Original log message: Adding full bibliography for 7062520--7062522.cif.	7062520.cif
284644	2023-06-29	cif/ Adding structures of 7062520, 7062521, 7062522 via cif-deposit CGI script.	7062520.cif