Crystallography Open Database

Information card for entry 1545577

Preview

Coordinates	1545577.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-1-(4-butyl-2,6-dichlorophenyl)-2-(2,6-dichloro-3-iodophenyl)diazene
Formula	C16 H13 Cl4 I N2
Calculated formula	C16 H13 Cl4 I N2
SMILES	Ic1c(Cl)c(/N=N/c2c(Cl)cc(CCCC)cc2Cl)c(Cl)cc1
Title of publication	Selective Lithiation, Magnesiation, and Zincation of Unsymmetrical Azobenzenes Using Continuous Flow
Authors of publication	Ketels, Marthe; Konrad, David B.; Karaghiosoff, Konstantin; Trauner, Dirk; Knochel, Paul
Journal of publication	Organic Letters
Year of publication	2017
a	8.1132 ± 0.0002 Å
b	10.9951 ± 0.0003 Å
c	11.565 ± 0.0003 Å
α	63.992 ± 0.002°
β	87.106 ± 0.002°
γ	77.999 ± 0.002°
Cell volume	905.95 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
194278 (current)	2017-03-16	cif/ Adding structures of 1545577 via cif-deposit CGI script.	1545577.cif