Crystallography Open Database

Information card for entry 4026784

Preview

Coordinates	4026784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H6 B Br7 F2 N2 O
Calculated formula	C16 H6 B Br7 F2 N2 O
SMILES	[B]1(F)(F)[n]2c(Br)c(Br)c(Br)c2=C(c2c(Br)c(Br)c(Br)n12)c1ccc(c(Br)c1)OC
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	10.403 ± 0.004 Å
b	12.637 ± 0.004 Å
c	19.408 ± 0.006 Å
α	90°
β	106.107 ± 0.016°
γ	90°
Cell volume	2451.3 ± 1.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2155
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1744
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4026784.html