Crystallography Open Database

Information card for entry 4121136

Preview

Coordinates	4121136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H27 N5 O2 Pd
Calculated formula	C39 H27 N5 O2 Pd
SMILES	[Pd]12([n]3c(C(=O)N1c1c4ccccc4cc4ccccc14)cccc3C(=O)N2c1c2ccccc2cc2ccccc12)[N]#CC.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	9.5086 ± 0.0005 Å
b	13.1544 ± 0.0007 Å
c	25.8691 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3235.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.182
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.	4121136.cif
107311	2014-03-18	cif/ Adding structures of 4121136 via cif-deposit CGI script.	4121136.cif