Crystallography Open Database

Information card for entry 4334818

Preview

Coordinates	4334818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 Fe S2 Se2
Calculated formula	C26 H26 Fe S2 Se2
SMILES	[Se]1[c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[c]2([cH]7[cH]8[cH]9[cH]%102)[Se]CCCSc2cccc3cccc(SCCC1)c23
Title of publication	Synthesis and Study of Three Novel Macrocyclic Selena[n]ferrocenophanes Containing a Naphthalene Unit
Authors of publication	Wei Ji; Su Jing; Zeyu Liu; Jing Shen; Jing Ma; Dunru Zhu; Dengke Cao; Limin Zheng; Minxia Yao
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5786 - 5793
a	19.22 ± 0.012 Å
b	11.524 ± 0.007 Å
c	21.878 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	4846 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0471
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0663
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
179451 (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 4/33/48.	4334818.cif
100702	2014-02-07	cif/ Adding structures of 4334818 via cif-deposit CGI script.	4334818.cif