Crystallography Open Database

Information card for entry 4122901

Preview

Coordinates	4122901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 B F2 N5
Calculated formula	C19 H16 B F2 N5
SMILES	F[B]1(F)N(=Nc2ccc(N(C)C)cc2)=C(C#N)c2[n]1c1c(cc2)cccc1
Title of publication	Near-infrared light activated azo-BF2 switches.
Authors of publication	Yang, Yin; Hughes, Russell P.; Aprahamian, Ivan
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	38
Pages of publication	13190 - 13193
a	17.6056 ± 0.0013 Å
b	13.5354 ± 0.001 Å
c	7.3372 ± 0.0005 Å
α	90°
β	100.304 ± 0.001°
γ	90°
Cell volume	1720.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0538
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179031 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29.	4122901.cif
126723	2014-11-10	cif/ Adding structures of 4122901 via cif-deposit CGI script.	4122901.cif