Crystallography Open Database

Information card for entry 4327989

Preview

Coordinates	4327989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 Cl N3 O3.5 Pd S
Calculated formula	C23 H22 Cl N3 O3.5 Pd S
Title of publication	Molecular Thioamide \λeftarrow→Iminothiolate Switches for Sulfur Mustards
Authors of publication	Qi-Qiang Wang; Rowshan Ara Begum; Victor W. Day; Kristin Bowman-James
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	760 - 762
a	18.3102 ± 0.0006 Å
b	18.3102 ± 0.0006 Å
c	30.8926 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	10357.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1833
Weighted residual factors for all reflections included in the refinement	0.1848
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4327989.cif
76933	2013-03-22	cif/ Adding structures of 4327989 via cif-deposit CGI script.	4327989.cif