Crystallography Open Database

Information card for entry 4341584

Preview

Coordinates	4341584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 Fe4 Se6 Sn4
Calculated formula	C40 H36 Fe4 Se6 Sn4
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[Sn]12[Se][Sn]3([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[cH]%115)[Se][Sn]([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[cH]%115)([Se][Sn]([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]%11[cH]%10[cH]9[cH]45)([Se]1)[Se]3)[Se]2
Title of publication	Ferrocenyl-Functionalized Sn/Se and Sn/Te Complexes: Synthesis, Reactivity, Optical, and Electronic Properties.
Authors of publication	You, Zhiliang; Bergunde, Jakob; Gerke, Birgit; Pöttgen, Rainer; Dehnen, Stefanie
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141114120738008
a	24.9134 ± 0.0006 Å
b	13.2096 ± 0.0004 Å
c	27.1065 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	8920.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179518 (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 4/34/15.	4341584.cif
127358	2014-11-16	cif/ Adding structures of 4341584 via cif-deposit CGI script.	4341584.cif