Crystallography Open Database

Information card for entry 4087906

Preview

Coordinates	4087906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H49 Cl N O P Pd
Calculated formula	C35 H49 Cl N O P Pd
SMILES	[Pd]1(Cl)([P](O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)(c2ccccc2)c2ccccc2)[N]([C@H](c2c1cccc2)C(C)(C)C)(C)C
Title of publication	Determination of the Absolute Configuration of CN-Palladacycles by 31P{1H} NMR Spectroscopy Using (1R,2S,5R)-Menthyloxydiphenylphosphine as the Chiral Derivatizing Agent: Efficient Chirality Transfer in Phosphinite Adducts
Authors of publication	Gorunova, Olga N.; Novitskiy, Ivan M.; Grishin, Yuri K.; Gloriozov, Igor P.; Roznyatovsky, Vitaly A.; Khrustalev, Victor N.; Kochetkov, Konstantin A.; Dunina, Valery V.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	2
Pages of publication	75
a	9.3334 ± 0.001 Å
b	9.4708 ± 0.001 Å
c	11.3733 ± 0.0012 Å
α	104.439 ± 0.002°
β	108.41 ± 0.002°
γ	107.365 ± 0.002°
Cell volume	842.33 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	1
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
237112 (current)	2019-11-24	cif/ Adding structures of 4087906, 4087907 via cif-deposit CGI script.	4087906.cif