Crystallography Open Database

Information card for entry 1502612

Preview

Coordinates	1502612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Cl4 N3 Pd
Calculated formula	C22 H17 Cl4 N3 Pd
SMILES	[Pd]1([n]2c3c4c(ccc(C)[n]14)ccc3ccc2C)(c1ccc(C#N)cc1)Cl.C(Cl)(Cl)Cl
Title of publication	Palladium-catalyzed C-C bond formation of arylhydrazines with olefins via carbon-nitrogen bond cleavage.
Authors of publication	Zhu, Ming-Kui; Zhao, Jun-Feng; Loh, Teck-Peng
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	23
Pages of publication	6308 - 6311
a	8.2973 ± 0.0003 Å
b	29.0172 ± 0.001 Å
c	9.8779 ± 0.0003 Å
α	90°
β	108.728 ± 0.002°
γ	90°
Cell volume	2252.33 ± 0.13 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
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	0.0438
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502612.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502612.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502612.cif
35897	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502612 via cif-deposit CGI script.	1502612.cif