Crystallography Open Database

Information card for entry 4340190

Preview

Coordinates	4340190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cl N3 O Pd S3
Calculated formula	C21 H20 Cl N3 O Pd S3
SMILES	[Pd]12(SC(c3[n]2c(ccc3)C(=[S]1)Nc1ccccc1)=Nc1ccccc1)Cl.S(=O)(C)C
Title of publication	Thioamide pincer ligands with charge versatility.
Authors of publication	Begum, Rowshan Ara; Powell, Douglas; Bowman-James, Kristin
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	3
Pages of publication	964 - 966
a	9.5631 ± 0.0012 Å
b	24.223 ± 0.003 Å
c	9.6097 ± 0.0012 Å
α	90°
β	91.259 ± 0.003°
γ	90°
Cell volume	2225.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0248
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0619
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179504 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/01.	4340190.cif
118666	2014-06-30	cif/ Adding structures of 4340189, 4340190, 4340191 via cif-deposit CGI script.	4340190.cif