Crystallography Open Database

Information card for entry 1552097

1552096 << 1552097 >> 1552098

Preview

Coordinates	1552097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H46 O4 P2 Pd2
Calculated formula	C52 H46 O4 P2 Pd2
SMILES	C1(C)=[O][Pd](c2ccccc2)(OC(C)=[O][Pd](c2ccccc2)(O1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	The ubiquitous cross-coupling catalyst system ‘Pd(OAc)2’/2PPh3 forms a unique dinuclear PdI complex: an important entry point into catalytically competent cyclic Pd3 clusters
Authors of publication	Scott, Neil W. J.; Ford, Mark J.; Schotes, Christoph; Parker, Rachel R.; Whitwood, Adrian C.; Fairlamb, Ian J. S.
Journal of publication	Chemical Science
Year of publication	2019
a	11.0527 ± 0.0002 Å
b	23.8864 ± 0.0004 Å
c	17.0272 ± 0.0002 Å
α	90°
β	99.5561 ± 0.0016°
γ	90°
Cell volume	4432.96 ± 0.12 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 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	0.0314
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0576
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216988 (current)	2019-07-13	cif/ Adding structures of 1552096, 1552097, 1552098, 1552099, 1552100, 1552101 via cif-deposit CGI script.	1552097.cif