Crystallography Open Database

Information card for entry 4027460

Preview

Coordinates	4027460.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,5-difluoro-2,8-dimethyl-3,7-di(thiophen-2-yl)-5H-dipyrrolo[1,2-c:2',1'-f] [1,3,2]diazaborinin-6-ium-5-uide
Formula	C19 H15 B F2 N2 S2
Calculated formula	C19 H15 B F2 N2 S2
SMILES	F[B]1(F)[n]2c(cc(c2c2sccc2)C)=Cc2n1c(c(c2)C)c1sccc1
Title of publication	Oxidative Coupling of 1,7,8-Unsubstituted BODIPYs: Synthesis and Electrochemical and Spectroscopic Properties
Authors of publication	Arnaud Poirel; Antoinette De Nicola; Pascal Retailleau; Raymond Ziessel
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7512 - 7525
a	15.1 ± 0.002 Å
b	10.896 ± 0.001 Å
c	10.787 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1774.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178453 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027460.cif
81542	2013-04-15	cif/ Adding structures of 4027460 via cif-deposit CGI script.	4027460.cif