Crystallography Open Database

Information card for entry 4082251

Preview

Coordinates	4082251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 Cl F5 P2 Pd
Calculated formula	C42 H30 Cl F5 P2 Pd
SMILES	[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Decarbonylative Coupling of Fluorobenzoyl Chlorides with Hexamethyldisilane in the Presence of a Palladium Complex Catalyst: Extremely Facile Decarbonylation of Pentafluorobenzoyl‒Pd Complex Relevant to C6F5SiMe3 Formation
Authors of publication	Kashiwabara, Taigo; Tanaka, Masato
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	19
Pages of publication	4648 - 4652
a	23.287 ± 0.004 Å
b	11.9507 ± 0.0017 Å
c	25.667 ± 0.004 Å
α	90°
β	90.019 ± 0.002°
γ	90°
Cell volume	7143 ± 1.9 Å³
Cell temperature	113.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	4074225
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209825 (current)	2018-08-17	cif/4/ Updating bibliography in entries 4074225, 4082251. Marking entry 4082251 as a duplicate of entry 4074225.	4082251.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4082251.cif
158274	2015-09-24	cif/4 Fixing wrong Z values and formulae	4082251.cif
99251	2014-01-30	cif/ Adding structures of 4082251 via cif-deposit CGI script.	4082251.cif