Crystallography Open Database

Information card for entry 4336672

Preview

Coordinates	4336672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.5 H47.5 Cl8.5 Fe2 N4 S Sn2
Calculated formula	C37.5 H47.5 Cl8.5 Fe2 N4 S Sn2
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C(=N\[N]1=C(C)CC(C)(C)[Sn]1(S[Sn]1(C(CC(C)=[N]1/N=C(/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C)(C)C)(Cl)Cl)(Cl)Cl)/C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Directed Formation of a Ferrocenyl-Decorated Organotin Sulfide Complex and Its Controlled Degradation
Authors of publication	Zhiliang You; Stefanie Dehnen
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12332 - 12334
a	16.402 ± 0.01 Å
b	17.897 ± 0.001 Å
c	17.528 ± 0.014 Å
α	90 ± 0°
β	115.99 ± 0.01°
γ	90 ± 0°
Cell volume	4625 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1341
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.2039
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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
179469 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/66.	4336672.cif
169182	2015-10-18	cif/4: Fixing Z values and formulae	4336672.cif
102679	2014-02-21	cif/ Adding structures of 4336672 via cif-deposit CGI script.	4336672.cif