Crystallography Open Database

Information card for entry 4121135

Preview

Coordinates	4121135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N4 O4 Pd
Calculated formula	C23 H20 N4 O4 Pd
SMILES	[Pd]12([n]3c(C(=O)N1c1ccc(OC)cc1)cccc3C(=O)N2c1ccc(OC)cc1)[N]#CC
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	20.9568 ± 0.0012 Å
b	17.9591 ± 0.001 Å
c	14.4943 ± 0.0008 Å
α	90°
β	130.928 ± 0.001°
γ	90°
Cell volume	4121.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.233
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4121135.cif
107310	2014-03-18	cif/ Adding structures of 4121135 via cif-deposit CGI script.	4121135.cif