Crystallography Open Database

Information card for entry 1519144

1519143 << 1519144 >> 1519145

Preview

Coordinates	1519144.cif

Structure parameters

Formula	C20 H22 Cl2 Fe Pd S4
Calculated formula	C20 H22 Cl2 Fe Pd S4
SMILES	[Pd]1(Cl)(Cl)[S]2C(=C[c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3(C=C4[S]1CCCS4)[cH]8[cH]9[cH]%10[cH]%113)SCCC2
Title of publication	C20H22Cl2FePdS4
Authors of publication	Butler, Ian R.; Coles, Simon J.; Malik, K.M. Abdul; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1994
Pages of publication	1017
a	12.3174 ± 0.0018 Å
b	12.9617 ± 0.0009 Å
c	14.791 ± 0.003 Å
α	90°
β	107.619 ± 0.015°
γ	90°
Cell volume	2250.7 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0379
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519144.cif
135456	2015-04-30	cif/ Adding structures of 1519144 via cif-deposit CGI script.	1519144.cif