Crystallography Open Database

Information card for entry 4026781

Preview

Coordinates	4026781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 B Br2 F2 N2 O
Calculated formula	C16 H11 B Br2 F2 N2 O
SMILES	c1c(cc2C(=c3cc(c[n]3[B](F)(F)n12)Br)c1ccc(cc1)OC)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	7.346 ± 0.004 Å
b	10.948 ± 0.006 Å
c	20.674 ± 0.012 Å
α	90°
β	90.743 ± 0.008°
γ	90°
Cell volume	1662.5 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1707
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.2032
Weighted residual factors for all reflections included in the refinement	0.251
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	4026781.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026781.cif
40856	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026781 via cif-deposit CGI script.	4026781.cif