Crystallography Open Database

Information card for entry 7151766

Preview

Coordinates	7151766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 B F2 N2 O
Calculated formula	C19 H19 B F2 N2 O
SMILES	n12c(C)cc(C)c1C(=c1[n](c(cc1C)C)[B]2(F)F)c1c(O)cccc1
Title of publication	Highly selective fluorescent OFF-ON thiol probes based on dyads of BODIPY and potent intramolecular electron sink 2,4-dinitrobenzenesulfonyl subunits.
Authors of publication	Guo, Huimin; Jing, Yingying; Yuan, Xiaolin; Ji, Shaomin; Zhao, Jianzhang; Li, Xiaohuan; Kan, Yanyan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	10
Pages of publication	3844 - 3853
a	10.834 ± 0.01 Å
b	12.591 ± 0.012 Å
c	13.097 ± 0.012 Å
α	90°
β	105.513 ± 0.012°
γ	90°
Cell volume	1721 ± 3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
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	0.1724
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.158
Weighted residual factors for all reflections included in the refinement	0.2024
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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
180303 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17.	7151766.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151766.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151766.cif
21259	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7151766, 7151767, 7151768 via cif-deposit CGI script.	7151766.cif