Crystallography Open Database

Information card for entry 7223960

Preview

Coordinates	7223960.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bromopentafluorobenzene pyridine
Chemical name	bromopentafluorobenzene and pyridine (1:1)
Formula	C11 H5 Br F5 N
Calculated formula	C11 H5 Br F5 N
SMILES	Brc1c(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	8.8544 ± 0.0004 Å
b	9.3356 ± 0.0004 Å
c	14.0154 ± 0.0006 Å
α	90°
β	101.478 ± 0.001°
γ	90°
Cell volume	1135.36 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0199
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for significantly intense reflections	0.0481
Weighted residual factors for all reflections included in the refinement	0.0487
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	7223960.cif
174815	2016-01-23	cif/ Adding structures of 7223958, 7223959, 7223960, 7223961 via cif-deposit CGI script.	7223960.cif