Crystallography Open Database

Information card for entry 7223958

Preview

Coordinates	7223958.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	iodopentafluorobenzene and pyridine (1:1)
Formula	C11 H5 F5 I N
Calculated formula	C11 H5 F5 I N
SMILES	Ic1c(F)c(F)c(F)c(F)c1F.c1ncccc1
Title of publication	Characteristic redshift and intensity enhancement as far-IR fingerprints of the halogen bond involving aromatic donors
Authors of publication	Vasylyeva, Vera; Catalano, Luca; Nervi, Carlo; Gobetto, Roberto; Metrangolo, Pierangelo; Resnati, Giuseppe
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	13
Pages of publication	2247
a	11.9726 ± 0.0005 Å
b	9.2769 ± 0.0004 Å
c	11.5812 ± 0.0005 Å
α	90°
β	112.372 ± 0.002°
γ	90°
Cell volume	1189.49 ± 0.09 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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	0.0224
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0443
Weighted residual factors for all reflections included in the refinement	0.0457
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
181589 (current)	2016-04-05	cif/ Updating files of 7223958, 7223959, 7223960, 7223961 Original log message: Adding full bibliography for 7223958--7223961.cif.	7223958.cif
174815	2016-01-23	cif/ Adding structures of 7223958, 7223959, 7223960, 7223961 via cif-deposit CGI script.	7223958.cif