Crystallography Open Database

Information card for entry 4027461

Preview

Coordinates	4027461.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,5-difluoro-2,3,7,8-tetramethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2] diazaborinin-6-ium-5-uide
Formula	C13 H15 B F2 N2
Calculated formula	C13 H15 B F2 N2
SMILES	F[B]1(F)[n]2c(cc(c2C)C)=Cc2cc(c(C)n12)C
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	14.048 ± 0.005 Å
b	6.393 ± 0.006 Å
c	14.113 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1267.5 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
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.	4027461.cif
81543	2013-04-15	cif/ Adding structures of 4027461 via cif-deposit CGI script.	4027461.cif