Crystallography Open Database

Information card for entry 4517334

Preview

Coordinates	4517334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H71 Cl F2 O P2 Pd
Calculated formula	C44 H71 Cl F2 O P2 Pd
SMILES	[Pd](Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C(=O)C(F)(F)c1ccccc1
Title of publication	Development and Mechanistic Investigations of a Base-Free Suzuki‒Miyaura Cross-Coupling of α,α-Difluoroacetamides via C‒N Bond Cleavage
Authors of publication	Reina, Antonio; Krachko, Tetiana; Onida, Killian; Bouyssi, Didier; Jeanneau, Erwann; Monteiro, Nuno; Amgoune, Abderrahmane
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	2189 - 2197
a	12.0444 ± 0.0006 Å
b	14.0441 ± 0.0006 Å
c	25.7109 ± 0.0008 Å
α	93.9 ± 0.003°
β	97.182 ± 0.004°
γ	92.677 ± 0.004°
Cell volume	4298.3 ± 0.3 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1141
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1742
Weighted residual factors for all reflections included in the refinement	0.2236
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation probe	x-ray
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
257035 (current)	2020-10-04	cif/ Updating files of 4517334, 4517335 Original log message: Adding full bibliography for 4517334--4517335.cif.	4517334.cif
247200	2020-01-25	cif/ Adding structures of 4517334 via cif-deposit CGI script.	4517334.cif