Crystallography Open Database

Information card for entry 4078722

Preview

Coordinates	4078722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H51 O4.5 P2 Pd2
Calculated formula	C54 H50 O4.5 P2 Pd2
Title of publication	Direct Arylation of 2-Methylthiophene with Isolated [PdAr(μ-O2CR)(PPh3)]nComplexes: Kinetics and Mechanism
Authors of publication	Wakioka, Masayuki; Nakamura, Yuki; Wang, Qifeng; Ozawa, Fumiyuki
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	13
Pages of publication	4810
a	11.884 ± 0.006 Å
b	17.73 ± 0.009 Å
c	23 ± 0.011 Å
α	90°
β	91.846 ± 0.006°
γ	90°
Cell volume	4844 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1172
Residual factor for significantly intense reflections	0.0926
Weighted residual factors for significantly intense reflections	0.222
Weighted residual factors for all reflections included in the refinement	0.2411
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4078722.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078722.cif
66378	2012-09-09	cif/ Adding structures of 4078722, 4078723, 4078724 via cif-deposit CGI script.	4078722.cif