Crystallography Open Database

Information card for entry 7040029

Preview

Coordinates	7040029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 Cl N2 O P Pd
Calculated formula	C40 H38 Cl N2 O P Pd
SMILES	[Pd]1(c2ccc3ccccc3c2[C@@H](C)[N]1(C)C)(Cl)[P]([C@H](CC(=O)c1ccccc1)c1cnccc1)(c1ccccc1)c1ccccc1
Title of publication	Mechanistic insights into the role of PC- and PCP-type palladium catalysts in asymmetric hydrophosphination of activated alkenes incorporating potential coordinating heteroatoms.
Authors of publication	Yang, Xiang-Yuan; Jia, Yu-Xiang; Tay, Wee Shan; Li, Yongxin; Pullarkat, Sumod A.; Leung, Pak-Hing
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	34
Pages of publication	13449 - 13455
a	13.6455 ± 0.0009 Å
b	14.6229 ± 0.0009 Å
c	17.8347 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3558.7 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
186416 (current)	2016-09-10	cif/ Updating files of 7040029, 7040030, 7040031 Original log message: Adding full bibliography for 7040029--7040031.cif.	7040029.cif
184635	2016-07-23	cif/ Adding structures of 7040029, 7040030, 7040031 via cif-deposit CGI script.	7040029.cif