Crystallography Open Database

Information card for entry 7056247

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Coordinates	7056247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H59 Cl4 N2 P Pd
Calculated formula	C52 H59 Cl4 N2 P Pd
SMILES	[Pd](Cl)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(c2c(N1Cc1c(c(c(c(c1C)C)C)C)C)cc(c(c2)C)C)Cc1c(c(c(c(c1C)C)C)C)C.C(Cl)Cl
Title of publication	Synthesis and catalytic applications of palladium N-heterocyclic carbene complexes as efficient pre-catalysts for Suzuki‒Miyaura and Sonogashira coupling reactions
Authors of publication	Boubakri, L.; Yasar, S.; Dorcet, V.; Roisnel, T.; Bruneau, C.; Hamdi, N.; Ozdemir, I.
Journal of publication	New J. Chem.
Year of publication	2017
a	10.3979 ± 0.001 Å
b	19.688 ± 0.002 Å
c	24.765 ± 0.002 Å
α	90°
β	99.512 ± 0.003°
γ	90°
Cell volume	5000 ± 0.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
197018 (current)	2017-05-27	cif/ Adding structures of 7056246, 7056247 via cif-deposit CGI script.	7056247.cif