Crystallography Open Database

Information card for entry 7111642

Preview

Structure parameters

Formula	C16 H6 Cl4
Calculated formula	C16 H6 Cl4
SMILES	c1(c(cccc1Cl)Cl)C#CC#Cc1c(cccc1Cl)Cl
Title of publication	Elusive ethynyl azides: trapping by 1,3-dipolar cycloaddition and decomposition to cyanocarbenes
Authors of publication	Banert, Klaus; Hagedorn, Manfred; Wutke, Jens; Ecorchard, Petra; Schaarschmidt, Dieter; Lang, Heinrich
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	23
Pages of publication	4058
a	8.0811 ± 0.0002 Å
b	13.0846 ± 0.0004 Å
c	13.8754 ± 0.0004 Å
α	90°
β	103.347 ± 0.003°
γ	90°
Cell volume	1427.53 ± 0.07 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	3
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	0.0223
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.0579
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111642.cif
180230	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16.	7111642.cif
96715	2014-01-29	cif/ Adding structures of 7111636, 7111637, 7111638, 7111639, 7111640, 7111641, 7111642, 7111643, 7111644, 7111645, 7111646, 7111647, 7111648, 7111649, 7111650 via cif-deposit CGI script.	7111642.cif