Crystallography Open Database

Information card for entry 4067721

Preview

Coordinates	4067721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 Br2 N2 Pd S
Calculated formula	C12 H14 Br2 N2 Pd S
SMILES	[Pd]1(Br)(Br)[S](c2c(CN3C=1N(C=C3)C)cccc2)C
Title of publication	Syntheses, Structures, and Catalytic Activities of Hemilabile Thioether-Functionalized NHC Complexes
Authors of publication	Huynh, Han Vinh; Yeo, Chun Hui; Chew, Ying Xia
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	6
Pages of publication	1479
a	8.6338 ± 0.0005 Å
b	9.641 ± 0.0006 Å
c	9.7985 ± 0.0006 Å
α	107.453 ± 0.001°
β	103.622 ± 0.001°
γ	101.368 ± 0.001°
Cell volume	723.96 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
178568 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/77.	4067721.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067721.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067721.cif
34277	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067717, 4067718, 4067719, 4067720, 4067721, 4067722 via cif-deposit CGI script.	4067721.cif