Crystallography Open Database

Information card for entry 4036241

Preview

Coordinates	4036241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H2 B Cl5 F2 N2
Calculated formula	C9 H2 B Cl5 F2 N2
SMILES	Clc1n2c(cc1Cl)C(Cl)=c1[n](c(Cl)c(Cl)c1)[B]2(F)F
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	9.4931 ± 0.0004 Å
b	9.6953 ± 0.0004 Å
c	13.8865 ± 0.0006 Å
α	100.657 ± 0.003°
β	94.187 ± 0.002°
γ	94.041 ± 0.002°
Cell volume	1248.09 ± 0.09 Å³
Cell temperature	160 ± 0.5 K
Ambient diffraction temperature	160 ± 0.5 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
234436 (current)	2019-11-23	cif/ Adding structures of 4036241 via cif-deposit CGI script.	4036241.cif