Crystallography Open Database

Information card for entry 4074675

Preview

Coordinates	4074675.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H30 Br2 N4 O2 Pd S2
Calculated formula	C12 H30 Br2 N4 O2 Pd S2
SMILES	[Pd]1(=C(NC(C)C)NNC=1NC(C)C)(Br)Br.S(=O)(C)C.S(=O)(C)C
Title of publication	Modular Chelated Palladium Diaminocarbene Complexes: Synthesis, Characterization, and Optimization of Catalytic Suzuki−Miyaura Cross-Coupling Activity by Ligand Modification
Authors of publication	Moncada, Adriana I.; Manne, Sudhakar; Tanski, Joseph M.; Slaughter, LeGrande M.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	2
Pages of publication	491
a	10.8099 ± 0.0008 Å
b	11.3178 ± 0.0009 Å
c	11.3765 ± 0.0009 Å
α	74.719 ± 0.001°
β	62.971 ± 0.001°
γ	62.27 ± 0.001°
Cell volume	1095.03 ± 0.15 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0179
Residual factor for significantly intense reflections	0.0173
Weighted residual factors for significantly intense reflections	0.0452
Weighted residual factors for all reflections included in the refinement	0.0455
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178635 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/46.	4074675.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074675.cif
48649	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074674, 4074675, 4074676, 4074677, 4074678 via cif-deposit CGI script.	4074675.cif