Crystallography Open Database

Information card for entry 4088332

Preview

Coordinates	4088332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H39 Cl2 N2 O P Pd S
Calculated formula	C22 H39 Cl2 N2 O P Pd S
SMILES	[Pd]1(=C2N([P]1(C(C)(C)C)C(C)(C)C)CCN2c1c(cc(cc1C)C)C)(Cl)Cl.S(=O)(C)C
Title of publication	Chelate Palladium(II) Complexes with Saturated N-Phosphanyl-N-Heterocyclic Carbene Ligands: Synthesis and Catalysis
Authors of publication	Marchenko, Anatoliy; Koidan, Georgyi; Hurieva, Anastasiia N.; Vlasenko, Yurii; Kostyuk, Aleksandr; Biffis, Andrea
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	5
Pages of publication	762
a	7.5755 ± 0.0002 Å
b	29.6946 ± 0.0007 Å
c	12.1841 ± 0.0003 Å
α	90°
β	101.266 ± 0.001°
γ	90°
Cell volume	2688.02 ± 0.12 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for all reflections	0.037
Weighted residual factors for significantly intense reflections	0.0349
Weighted residual factors for all reflections included in the refinement	0.0342
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
237470 (current)	2019-11-24	cif/ Adding structures of 4088329, 4088330, 4088331, 4088332 via cif-deposit CGI script.	4088332.cif