Crystallography Open Database

Information card for entry 1552096

1552095 << 1552096 >> 1552097

Preview

Coordinates	1552096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 O4 P2 Pd
Calculated formula	C40 H36 O4 P2 Pd
SMILES	[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)C)OC(=O)C
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	11.6975 ± 0.0002 Å
b	15.0053 ± 0.0003 Å
c	19.3767 ± 0.0003 Å
α	90°
β	94.765 ± 0.002°
γ	90°
Cell volume	3389.33 ± 0.1 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1552096.cif