Crystallography Open Database

Information card for entry 7226024

Preview

Coordinates	7226024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 Cl6 N2 P Pd
Calculated formula	C36 H40 Cl6 N2 P Pd
SMILES	[Pd]1(Cl)(Cl)[P](c2c([C@@H]3N([C@H]4[C@H](N([C@H]3c3c1cccc3)C)CCCC4)C)cccc2)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	A Mechanistic Study on Multifunctional Fei-Phos Ligand-controlled Asymmetric Palladium -Catalyzed Allylic Substitutions
Authors of publication	Xu, Jian-Xing; Ye, Fei; Bai, Xing-Feng; Cui, Yuming; xu, zheng; Zheng, Zhan-Jiang; Xu, Li-Wen
Journal of publication	RSC Adv.
Year of publication	2016
a	12.508 ± 0.006 Å
b	12.508 ± 0.006 Å
c	20.747 ± 0.01 Å
α	90°
β	90°
γ	120°
Cell volume	2811 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
184646 (current)	2016-07-23	cif/ Adding structures of 7226024 via cif-deposit CGI script.	7226024.cif