Crystallography Open Database

Information card for entry 4326701

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Structure parameters

Formula	C18 H16 Cl N3 O
Calculated formula	C18 H16 Cl N3 O
SMILES	[Cl-].O=C(Nc1cc[n+](cc1)Cc1ccccc1)c1ncccc1
Title of publication	Extending the Range of Neutral N-Donor Ligands Available for Metal Catalysts: N-[1-Alkylpyridin-4(1H)-ylidene]amides in Palladium-Catalyzed Cross-Coupling Reactions
Authors of publication	Peter D. W. Boyd; L. James Wright; M. Naveed Zafar
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	10522 - 10524
a	8.328 ± 0.005 Å
b	9.201 ± 0.005 Å
c	20.847 ± 0.005 Å
α	90°
β	94.192 ± 0.005°
γ	90°
Cell volume	1593.1 ± 1.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4326701.cif
179370	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/67.	4326701.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326701.cif
49475	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326701 via cif-deposit CGI script.	4326701.cif