Crystallography Open Database

Information card for entry 4122900

Preview

Coordinates	4122900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 B F2 N4 O
Calculated formula	C18 H13 B F2 N4 O
SMILES	F[B]1(F)N(=Nc2ccc(OC)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	16.9594 ± 0.0002 Å
b	12.7408 ± 0.0002 Å
c	7.244 ± 0.0001 Å
α	90°
β	94.125 ± 0.001°
γ	90°
Cell volume	1561.2 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	172.99 K
Number of distinct elements	6
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	0.0372
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4122900.cif
126722	2014-11-10	cif/ Adding structures of 4122900 via cif-deposit CGI script.	4122900.cif