Crystallography Open Database

Information card for entry 4121134

Preview

Coordinates	4121134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N5 O2 Pd
Calculated formula	C25 H23 N5 O2 Pd
SMILES	[Pd]12([n]3c(C(=O)N1c1ccc(cc1)C)cccc3C(=O)N2c1ccc(cc1)C)[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	7.1631 ± 0.0002 Å
b	14.0687 ± 0.0005 Å
c	22.5552 ± 0.0007 Å
α	90°
β	98.017 ± 0.001°
γ	90°
Cell volume	2250.8 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.026
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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.	4121134.cif
107309	2014-03-18	cif/ Adding structures of 4121134 via cif-deposit CGI script.	4121134.cif