Crystallography Open Database

Information card for entry 4067717

Preview

Coordinates	4067717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 Br2 N6 O2 Pd S2
Calculated formula	C30 H42 Br2 N6 O2 Pd S2
SMILES	[Pd](Br)(Br)(=C1N(C=CN1Cc1ccccc1SC)C)=C1N(C=CN1Cc1ccccc1SC)C.N(C=O)(C)C.N(C=O)(C)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	10.0059 ± 0.0006 Å
b	11.4835 ± 0.0007 Å
c	16.1385 ± 0.001 Å
α	76.031 ± 0.001°
β	78.306 ± 0.002°
γ	84.751 ± 0.001°
Cell volume	1760.4 ± 0.19 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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.	4067717.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067717.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067717.cif
34277	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067717, 4067718, 4067719, 4067720, 4067721, 4067722 via cif-deposit CGI script.	4067717.cif