Crystallography Open Database

Information card for entry 7243952

Preview

Coordinates	7243952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 Cl5 I
Calculated formula	C6 Cl5 I
Title of publication	Iodoperchlorobenzene acts as a dual halogen-bond donor to template a [2 + 2] cycloaddition reaction within an organic co-crystal
Authors of publication	Shapiro, Nicole M.; Bosch, Eric; Unruh, Daniel K.; Krueger, Herman R.; Groeneman, Ryan H.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	47
Pages of publication	8265 - 8268
a	8.1229 ± 0.0002 Å
b	3.9138 ± 0.0001 Å
c	15.0718 ± 0.0004 Å
α	90°
β	92.013 ± 0.002°
γ	90°
Cell volume	478.86 ± 0.02 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
271828 (current)	2022-01-06	cif/ Updating files of 7243952, 7243953, 7243954, 7243955 Original log message: Adding full bibliography for 7243952--7243955.cif.	7243952.cif
270815	2021-11-23	cif/ Adding structures of 7243952, 7243953, 7243954, 7243955 via cif-deposit CGI script.	7243952.cif