Crystallography Open Database

Information card for entry 7705002

Preview

Coordinates	7705002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H28 Cl3 F3 Fe P2 Pd
Calculated formula	C40 H28 Cl3 F3 Fe P2 Pd
SMILES	Cl[Pd]1([P](c2ccccc2)(c2ccccc2)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]7[cH]8[cH]9[cH]%102)[P]1(c1ccccc1)c1ccccc1)c1c(F)c(Cl)c(F)c(Cl)c1F
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	13.2042 ± 0.0004 Å
b	19.5582 ± 0.0005 Å
c	14.3252 ± 0.0004 Å
α	90°
β	102.932 ± 0.003°
γ	90°
Cell volume	3605.66 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	7705002.cif
254761	2020-08-04	cif/ Adding structures of 7705001, 7705002, 7705003, 7705004, 7705005, 7705006 via cif-deposit CGI script.	7705002.cif