Crystallography Open Database

Information card for entry 4349785

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Coordinates	4349785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H34 Cl2 O P2 Pd
Calculated formula	C40 H34 Cl2 O P2 Pd
SMILES	[Pd]1(Cl)(Cl)[P](CC[P+](C1C(=O)c1ccc(c2ccccc2)cc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Mononuclear palladium(ii) and platinum(ii) complexes of P,C-donor ligands: synthesis, crystal structures, cytotoxicity, and mechanistic studies of a highly stereoselective Mizoroki‒Heck reaction
Authors of publication	Sabounchei, Seyyed Javad; Hosseinzadeh, Marjan; Salehzadeh, Sadegh; Maleki, Farahnaz; Gable, Robert W.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	12
Pages of publication	2107
a	15.429 ± 0.0002 Å
b	16.4777 ± 0.0003 Å
c	27.0274 ± 0.0005 Å
α	90°
β	90.6167 ± 0.0015°
γ	90°
Cell volume	6870.9 ± 0.2 Å³
Cell temperature	129.99 ± 0.1 K
Ambient diffraction temperature	129.99 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1808
Weighted residual factors for all reflections included in the refinement	0.184
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
235828 (current)	2019-11-24	cif/ Adding structures of 4349784, 4349785 via cif-deposit CGI script.	4349785.cif