Crystallography Open Database

Information card for entry 7232126

Preview

Coordinates	7232126.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cocrystal between 1,2-bis(iodoethynyl)benzene and trans-1,2-bis(4-pyridyl)ethene
Formula	C22 H14 I2 N2
Calculated formula	C22 H14 I2 N2
Title of publication	Infinite and discrete halogen bonded assemblies based upon 1,2-bis(iodoethynyl)benzene
Authors of publication	Bosch, Eric; Kruse, Samantha J.; Groeneman, Ryan H.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	6
Pages of publication	990
a	12.8031 ± 0.0015 Å
b	9.5117 ± 0.0013 Å
c	17.856 ± 0.003 Å
α	90°
β	107.973 ± 0.008°
γ	90°
Cell volume	2068.4 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2029
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for significantly intense reflections	0.188
Weighted residual factors for all reflections included in the refinement	0.2472
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
223598 (current)	2019-11-07	cif/ Updating files of 7232124, 7232125, 7232126 Original log message: Adding full bibliography for 7232124--7232126.cif.	7232126.cif
212932	2019-01-11	cif/ Adding structures of 7232124, 7232125, 7232126 via cif-deposit CGI script.	7232126.cif