Crystallography Open Database

Information card for entry 4078724

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Structure parameters

Formula	C59 H60 Cl2 O4 P2 Pd2
Calculated formula	C59 H60 Cl2 O4 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	13.6884 ± 0.0013 Å
b	18.0387 ± 0.0018 Å
c	23 ± 0.002 Å
α	90°
β	98.4273 ± 0.0016°
γ	90°
Cell volume	5617.9 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4078724.cif
178676	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/87.	4078724.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078724.cif
66378	2012-09-09	cif/ Adding structures of 4078722, 4078723, 4078724 via cif-deposit CGI script.	4078724.cif