Crystallography Open Database

Information card for entry 4036242

Preview

Coordinates	4036242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H7 B Cl4 F2 N2 O
Calculated formula	C15 H7 B Cl4 F2 N2 O
SMILES	Clc1n2c(cc1Cl)C(Oc1ccccc1)=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	9.8021 ± 0.0004 Å
b	10.0817 ± 0.0004 Å
c	10.865 ± 0.0004 Å
α	95.24 ± 0.002°
β	112.368 ± 0.002°
γ	118.931 ± 0.002°
Cell volume	817.14 ± 0.06 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
234437 (current)	2019-11-23	cif/ Adding structures of 4036242 via cif-deposit CGI script.	4036242.cif