Crystallography Open Database

Information card for entry 4087907

Preview

Coordinates	4087907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H57 Cl N O P Pd
Calculated formula	C45 H57 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](c2c1cc1ccccc1c2)C)(C(C)C)C.c1(ccccc1)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	10.5266 ± 0.0006 Å
b	15.0302 ± 0.0009 Å
c	25.5812 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4047.4 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0857
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4087907.cif