Crystallography Open Database

Information card for entry 4027462

Preview

Coordinates	4027462.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7,7'-([2,2'-bithiophene]-5,5'-diyl)bis(3-(5-bromothiophen-2-yl)- 5,5-difluoro-2,8-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2] diazaborinin-6-ium-5-uide)
Formula	C40 H30 B2 Br2 F4 N4 O0.5 S4
Calculated formula	C38 H26 B2 Br2 F4 N4 S4
SMILES	Brc1sc(c2c(cc3C=c4cc(c([n]4[B](F)(F)n23)c2sc(cc2)c2sc(c3c(cc4C=c5cc(c([n]5[B](F)(F)n34)c3sc(Br)cc3)C)C)cc2)C)C)cc1
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	29.821 ± 0.003 Å
b	13.0253 ± 0.0012 Å
c	11.3123 ± 0.001 Å
α	90°
β	108.2 ± 0.008°
γ	90°
Cell volume	4174.2 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1234
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.257
Weighted residual factors for all reflections included in the refinement	0.3144
Goodness-of-fit parameter for all reflections included in the refinement	1.192
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027462.cif
81544	2013-04-15	cif/ Adding structures of 4027462 via cif-deposit CGI script.	4027462.cif