Crystallography Open Database

Information card for entry 4026779

Preview

Coordinates	4026779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H5 B Br6 F2 N2
Calculated formula	C15 H5 B Br6 F2 N2
SMILES	[B]1(F)(F)[n]2c(Br)c(c(c2=C(c2c(c(c(n12)Br)Br)Br)c1ccccc1)Br)Br
Title of publication	Regioselective Stepwise Bromination of Boron Dipyrromethene (BODIPY) Dyes
Authors of publication	Lijuan Jiao; Weidong Pang; Jinyuan Zhou; Yun Wei; Xiaolong Mu; Guifeng Bai; Erhong Hao
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9988 - 9996
a	13.367 ± 0.002 Å
b	18.949 ± 0.003 Å
c	7.8492 ± 0.0013 Å
α	90°
β	90.778 ± 0.002°
γ	90°
Cell volume	1988 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0638
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178446 (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 4/02/67.	4026779.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026779.cif
40854	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026779 via cif-deposit CGI script.	4026779.cif