Crystallography Open Database

Information card for entry 7111643

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Structure parameters

Formula	C10 H9 Cl2 N O S
Calculated formula	C10 H9 Cl2 N O S
SMILES	CS(C)(=C(C#N)c1c(cccc1Cl)Cl)=O
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	10.0743 ± 0.0002 Å
b	10.8754 ± 0.0002 Å
c	20.7109 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2269.13 ± 0.07 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	7111643.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.	7111643.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.	7111643.cif