Crystallography Open Database

Information card for entry 1552100

1552099 << 1552100 >> 1552101

Preview

Coordinates	1552100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H70 Cl17 P5 Pd3
Calculated formula	C83 H70 Cl17 P5 Pd3
SMILES	c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Pd]1[P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)[Cl]1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-]
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	17.6962 ± 0.0002 Å
b	18.85329 ± 0.00016 Å
c	29.4453 ± 0.0003 Å
α	90°
β	106.759 ± 0.0012°
γ	90°
Cell volume	9406.6 ± 0.17 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	0.0438
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1552100.cif