Crystallography Open Database

Information card for entry 7026761

Preview

Coordinates	7026761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 Fe2 N3 O5 S2
Calculated formula	C18 H13 Fe2 N3 O5 S2
SMILES	[Fe]12([Fe]3([S]1CC#C)([S]2Cc1cn(Cc2ccccc2)n[n]31)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Synthesis and characterisation of polymeric materials consisting of {Fe2(CO)5}-unit and their relevance to the diiron sub-unit of [FeFe]-hydrogenase.
Authors of publication	Zhan, Caixia; Wang, Xiufeng; Wei, Zhenhong; Evans, David J.; Ru, Xiang; Zeng, Xianghua; Liu, Xiaoming
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	46
Pages of publication	11255 - 11262
a	7.8501 ± 0.0009 Å
b	8.1409 ± 0.0009 Å
c	18.077 ± 0.002 Å
α	81.033 ± 0.0008°
β	84.078 ± 0.0006°
γ	71.538 ± 0.0008°
Cell volume	1080.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
179973 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/67.	7026761.cif
93593	2014-01-13	cif/ Adding structures of 7026761 via cif-deposit CGI script.	7026761.cif