Crystallography Open Database

Information card for entry 7712580

Preview

Coordinates	7712580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 Cl2 O P2 Pd
Calculated formula	C38 H46 Cl2 O P2 Pd
SMILES	[Pd](Cl)(Cl)([P](O)(C12CC3CC(CC(C1)C3)C2)C12CC3CC(CC(C1)C3)C2)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Highly Efficient and Well-Defined Phosphinous Acid-Ligated Pd(II) Precatalysts for Hirao Cross-Coupling Reaction
Authors of publication	Hong, Li-Hui; Feng, Wei-Jung; Chen, Wei-Chih; Chang, Yu-Chang
Journal of publication	Dalton Transactions
Year of publication	2023
a	9.6484 ± 0.0005 Å
b	10.6341 ± 0.0006 Å
c	18.3612 ± 0.001 Å
α	97.385 ± 0.002°
β	94.546 ± 0.002°
γ	110.352 ± 0.002°
Cell volume	1736 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281790 (current)	2023-03-10	cif/ Adding structures of 7712580, 7712581, 7712582 via cif-deposit CGI script.	7712580.cif