Crystallography Open Database

Information card for entry 7705003

Preview

Coordinates	7705003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 Cl2 F3 I N O P Pd
Calculated formula	C31 H30 Cl2 F3 I N O P Pd
SMILES	I[Pd]1([N](Cc2c([P]1(c1ccccc1)c1ccccc1)cccc2)(C)C)c1c(F)c(Cl)c(F)c(Cl)c1F.O1CCCC1
Title of publication	Experimental study of speciation and mechanistic implications when using chelating ligands in aryl-alkynyl Stille coupling.
Authors of publication	Gallego, Ana M.; Peñas-Defrutos, Marconi N; Marcos-Ayuso, Guillermo; Martin-Alvarez, Jose M; Martínez-Ilarduya, Jesús M; Espinet, Pablo
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	32
Pages of publication	11336 - 11345
a	10.9025 ± 0.0007 Å
b	13.2759 ± 0.0007 Å
c	13.466 ± 0.0006 Å
α	118.557 ± 0.005°
β	100.42 ± 0.005°
γ	96.292 ± 0.005°
Cell volume	1639.79 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	294 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1399
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
256068 (current)	2020-09-06	cif/ Updating files of 7705001, 7705002, 7705003, 7705004, 7705005, 7705006 Original log message: Adding full bibliography for 7705001--7705006.cif.	7705003.cif
254761	2020-08-04	cif/ Adding structures of 7705001, 7705002, 7705003, 7705004, 7705005, 7705006 via cif-deposit CGI script.	7705003.cif