Crystallography Open Database

Information card for entry 7155712

Preview

Coordinates	7155712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 Cl2 N2 Pd
Calculated formula	C26 H32 Cl2 N2 Pd
SMILES	[Pd]1([N](c2c(cccc2C)C)=C2C(=[N]1c1c(cccc1C)C)[C@]1(C(C)([C@@H]2CC1)C)C)(Cl)Cl.[Pd]1([N](c2c(cccc2C)C)=C2C(=[N]1c1c(cccc1C)C)[C@@]1(C(C)([C@H]2CC1)C)C)(Cl)Cl
Title of publication	Camphyl-based α-Diimine Palladium Complexes: Highly Efficient Precatalysts for Direct Arylation of Thiazoles in Open-Air
Authors of publication	Chen, Fu-Min; Lu, Dong-Dong; Hu, Li-Qun; Huang, Ju; Liu, Feng-Shou
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	15.1069 ± 0.0003 Å
b	18.0326 ± 0.0004 Å
c	18.7735 ± 0.0004 Å
α	90°
β	100.397 ± 0.002°
γ	90°
Cell volume	5030.24 ± 0.19 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
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	0.059
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197961 (current)	2017-06-20	cif/ Adding structures of 7155712 via cif-deposit CGI script.	7155712.cif