Crystallography Open Database

Information card for entry 4326700

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Structure parameters

Formula	C18 H15 N3 O
Calculated formula	C18 H15 N3 O
SMILES	c1cccc(C(=O)N=C2C=CN(C=C2)Cc2ccccc2)n1
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	11.028 ± 0.005 Å
b	12.786 ± 0.005 Å
c	11.313 ± 0.005 Å
α	90 ± 0.005°
β	116.03 ± 0.005°
γ	90 ± 0.005°
Cell volume	1433.4 ± 1.1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
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	0.0427
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	0.717
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4326700.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.	4326700.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326700.cif
49474	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326700 via cif-deposit CGI script.	4326700.cif