Crystallography Open Database

Information card for entry 4334954

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Structure parameters

Formula	C17 H16 Cl3 N3
Calculated formula	C17 H16 Cl3 N3
SMILES	ClC(Cl)(Cl)C1N(N(N=C1c1ccc(cc1)C)c1ccccc1)C
Title of publication	Exploring the Scope of a Novel Ligand Class: Synthesis and Catalytic Examination of Metal Complexes with 'Normal' 1,2,3-Triazolylidene Ligands
Authors of publication	Lars-Arne Schaper; Lilian Graser; Xuhui Wei; Rui Zhong; Karl Öfele; Alexander Pöthig; Mirza Cokoja; Bettina Bechlars; Wolfgang A. Herrmann; Fritz E. Kühn
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6142 - 6152
a	20.6804 ± 0.0009 Å
b	8.25 ± 0.0004 Å
c	10.0422 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1713.33 ± 0.13 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0188
Residual factor for significantly intense reflections	0.018
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0489
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334954.cif
179452	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/49.	4334954.cif
100840	2014-02-07	cif/ Adding structures of 4334954 via cif-deposit CGI script.	4334954.cif