Crystallography Open Database

Information card for entry 4119849

4119848 << 4119849 >> 4119850

Preview

Coordinates	4119849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H44 Cl2 O3 Pd2
Calculated formula	C52 H44 Cl2 O3 Pd2
Title of publication	The Elusive Structure of Pd2(dba)3. Examination by Isotopic Labeling, NMR Spectroscopy, and X-ray Diffraction Analysis: Synthesis and Characterization of Pd2(dba-Z)3 Complexes
Authors of publication	Anant R. Kapdi; Adrian C. Whitwood; David C. Williamson; Jason M. Lynam; Michael J. Burns; Thomas J. Williams; Alan J. Reay; Jordan Holmes; Ian J. S. Fairlamb
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8388 - 8399
a	12.2214 ± 0.0004 Å
b	12.8052 ± 0.0003 Å
c	15.0153 ± 0.0003 Å
α	114.651 ± 0.002°
β	96.795 ± 0.002°
γ	95.356 ± 0.002°
Cell volume	2094.03 ± 0.1 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178969 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/98.	4119849.cif
104034	2014-03-10	cif/ Adding structures of 4119849 via cif-deposit CGI script.	4119849.cif