Crystallography Open Database

Information card for entry 4026780

Preview

Coordinates	4026780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 B Br F2 N2 O
Calculated formula	C16 H12 B Br F2 N2 O
SMILES	[B]1(F)([n]2cc(Br)cc2=C(c2n1ccc2)c1ccc(OC)cc1)F
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	21.8928 ± 0.0007 Å
b	21.8928 ± 0.0007 Å
c	6.3572 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3047 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	106
Hermann-Mauguin space group symbol	P 42 b c
Hall space group symbol	P 4c -2ab
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1921
Weighted residual factors for all reflections included in the refinement	0.2039
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4026780.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026780.cif
40855	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026780 via cif-deposit CGI script.	4026780.cif