Crystallography Open Database

Information card for entry 7224595

Preview

Coordinates	7224595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Cl2 N2 O6 Pd S2
Calculated formula	C20 H22 Cl2 N2 O6 Pd S2
SMILES	[C@H](C(=O)c1ccc(cc1)N(=O)=O)([S+](C)C)[Pd](Cl)([C@H](C(=O)c1ccc(cc1)N(=O)=O)[S+](C)C)Cl
Title of publication	New Pd(II) Complexes of Sulfur Ylide; Synthesis, X-ray Characterization, Theoretical Study and Catalytic Activity toward Mizoroki-Heck Reaction
Authors of publication	Sabounchei, S. J.; Ahmadianpoor, Mahmood; Yousefi, Abed; Hashemi, Ali; Bayat, Mehdi; Sedghi, Asieh; Akhlaghi Bagherjeri, Fateme; W. Gable, Robert
Journal of publication	RSC Adv.
Year of publication	2016
a	7.1934 ± 0.0005 Å
b	7.5432 ± 0.0005 Å
c	11.4096 ± 0.0008 Å
α	94.723 ± 0.006°
β	103.384 ± 0.006°
γ	91.985 ± 0.006°
Cell volume	599.32 ± 0.07 Å³
Cell temperature	130.01 ± 0.1 K
Ambient diffraction temperature	130.01 ± 0.1 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	0.0532
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178164 (current)	2016-03-12	cif/ Adding structures of 7224595 via cif-deposit CGI script.	7224595.cif