Crystallography Open Database

Information card for entry 4036239

Preview

Coordinates	4036239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H23 B Cl2 F2 N2 O3
Calculated formula	C30 H23 B Cl2 F2 N2 O3
SMILES	Clc1c(n2c(c1)C(=c1[n](c(c(Cl)c1)c1ccc(OC)cc1)[B]2(F)F)c1ccc(OC)cc1)c1ccc(OC)cc1
Title of publication	Stepwise Polychlorination of 8-Chloro-BODIPY and Regioselective Functionalization of 2,3,5,6,8-Pentachloro-BODIPY.
Authors of publication	Zhao, Ning; Xuan, Sunting; Fronczek, Frank R.; Smith, Kevin M.; Vicente, M Graça H
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	16
Pages of publication	8377 - 8383
a	13.191 ± 0.002 Å
b	17.593 ± 0.003 Å
c	22.536 ± 0.005 Å
α	90°
β	94.028 ± 0.012°
γ	90°
Cell volume	5217 ± 1.7 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 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	0.1148
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
234433 (current)	2019-11-23	cif/ Adding structures of 4036239 via cif-deposit CGI script.	4036239.cif