Crystallography Open Database

Information card for entry 7223961

Preview

Coordinates	7223961.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	iodopentafluorobenzene tetramethylethylenediamine
Chemical name	iodopentafluorobenzene and TMEDA (1:1)
Formula	C9 H8 F5 I N
Calculated formula	C9 H8 F5 I N
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	11.7434 ± 0.0007 Å
b	5.8599 ± 0.0003 Å
c	16.7329 ± 0.001 Å
α	90°
β	99.173 ± 0.002°
γ	90°
Cell volume	1136.75 ± 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	0.0189
Residual factor for significantly intense reflections	0.0178
Weighted residual factors for significantly intense reflections	0.0379
Weighted residual factors for all reflections included in the refinement	0.0384
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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.	7223961.cif
174815	2016-01-23	cif/ Adding structures of 7223958, 7223959, 7223960, 7223961 via cif-deposit CGI script.	7223961.cif