Crystallography Open Database

Information card for entry 1506399

Preview

Coordinates	1506399.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	152002
Chemical name	Benzonitrile-BF3
Formula	C7 H5 B F3 N
Calculated formula	C7 H5 B F3 N
SMILES	[B](F)(F)(F)[N]#Cc1ccccc1
Title of publication	Condensed-phase effects on the structural properties of C6H5CN-BF3 and (CH3)3CCN-BF3: IR spectra, crystallography, and computations.
Authors of publication	Phillips, J. A.; Giesen, D. J.; Wells, N. P.; Halfen, J. A.; Knutson, C. C.; Wrass, J. P.
Journal of publication	The journal of physical chemistry. A
Year of publication	2005
Journal volume	109
Journal issue	36
Pages of publication	8199 - 8208
a	17.404 ± 0.002 Å
b	8.678 ± 0.002 Å
c	4.856 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	733.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506399.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506399.cif
50284	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506399 via cif-deposit CGI script.	1506399.cif