Crystallography Open Database

Information card for entry 4327991

Preview

Coordinates	4327991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 Cl N3 Pt S2
Calculated formula	C19 H14 Cl N3 Pt S2
SMILES	[Pt]12(SC(c3[n]2c(C(=[S]1)Nc1ccccc1)ccc3)=Nc1ccccc1)Cl
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	22.1884 ± 0.0008 Å
b	29.1886 ± 0.0011 Å
c	27.9202 ± 0.0011 Å
α	90°
β	125.248 ± 0.002°
γ	90°
Cell volume	14767.3 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1276
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.2343
Weighted residual factors for all reflections included in the refinement	0.2603
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
179382 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/79.	4327991.cif
76935	2013-03-22	cif/ Adding structures of 4327991 via cif-deposit CGI script.	4327991.cif