Crystallography Open Database

Information card for entry 4121138

Preview

Coordinates	4121138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H39 Cl2 N3 O2 Pd S2
Calculated formula	C42.25 H36.7626 Cl2 N3 O2 Pd S2
Title of publication	Chemical Mustard Containment Using Simple Palladium Pincer Complexes: The Influence of Molecular Walls
Authors of publication	Qi-Qiang Wang; Rowshan Ara Begum; Victor W. Day; Kristin Bowman-James
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17193 - 17199
a	10.6793 ± 0.0002 Å
b	12.3704 ± 0.0002 Å
c	15.7401 ± 0.0003 Å
α	112.462 ± 0.001°
β	101.89 ± 0.001°
γ	94.951 ± 0.001°
Cell volume	1848.82 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121138.cif
107313	2014-03-18	cif/ Adding structures of 4121138 via cif-deposit CGI script.	4121138.cif