Crystallography Open Database

Information card for entry 4513679

Preview

Coordinates	4513679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 Cl3 N P2 Pd S
Calculated formula	C32 H38 Cl3 N P2 Pd S
SMILES	[Pd]1([P](c2ccccc2P(=[S]1)(N(C(C)C)C(C)C)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)C.ClCCl
Title of publication	Ethylene Polymerization and Copolymerization with Polar Monomers by Cationic Phosphine Phosphonic Amide Palladium Complexes
Authors of publication	Sui, Xuelin; Dai, Shengyu; Chen, Changle
Journal of publication	ACS Catalysis
Year of publication	2015
Journal volume	5
Journal issue	10
Pages of publication	5932
a	11.77 ± 0.005 Å
b	16.605 ± 0.005 Å
c	35.069 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	6854 ± 4 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0847
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
169971 (current)	2015-11-04	cif/ Adding structures of 4513679 via cif-deposit CGI script.	4513679.cif