Crystallography Open Database

Information card for entry 7056246

Preview

Coordinates	7056246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H47 Cl2 N3 Pd
Calculated formula	C38 H47 Cl2 N3 Pd
SMILES	[Pd](Cl)(Cl)([n]1ccccc1)=C1N(Cc2c(c(c(c(c2C)C)C)C)C)c2c(N1Cc1c(c(c(c(c1C)C)C)C)C)cc(c(c2)C)C
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	9.6859 ± 0.0004 Å
b	11.0724 ± 0.0004 Å
c	16.5195 ± 0.0005 Å
α	85.518 ± 0.001°
β	82.355 ± 0.001°
γ	86.301 ± 0.001°
Cell volume	1747.91 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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.	7056246.cif