Crystallography Open Database

Information card for entry 7223959

Preview

Coordinates	7223959.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	iodopentafluorobenzene 3-methylpyridine
Chemical name	iodopentafluorobenzene and 3-methylpyridine (1:1)
Formula	C12 H7 F5 I N
Calculated formula	C12 H7 F5 I N
SMILES	Ic1c(F)c(F)c(F)c(F)c1F.c1c(cccn1)C
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	8.0031 ± 0.0004 Å
b	12.031 ± 0.0006 Å
c	13.4501 ± 0.0006 Å
α	90°
β	100.731 ± 0.002°
γ	90°
Cell volume	1272.4 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0174
Residual factor for significantly intense reflections	0.0148
Weighted residual factors for significantly intense reflections	0.0353
Weighted residual factors for all reflections included in the refinement	0.0363
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	7223959.cif
174815	2016-01-23	cif/ Adding structures of 7223958, 7223959, 7223960, 7223961 via cif-deposit CGI script.	7223959.cif