Crystallography Open Database

Information card for entry 4074674

Preview

Coordinates	4074674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H31 Cl N6 O4 Pd
Calculated formula	C16 H31 Cl N6 O4 Pd
SMILES	[Pd]1(=C(NN=C1NC(C)C)NC(C)C)(C#[N]C(C)C)C#[N]C(C)C.Cl(=O)(=O)(=O)[O-]
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	8.084 ± 0.0005 Å
b	13.8728 ± 0.0009 Å
c	20.2548 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2271.5 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0151
Residual factor for significantly intense reflections	0.0149
Weighted residual factors for significantly intense reflections	0.0394
Weighted residual factors for all reflections included in the refinement	0.0395
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	4074674.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074674.cif
48649	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074674, 4074675, 4074676, 4074677, 4074678 via cif-deposit CGI script.	4074674.cif