Crystallography Open Database

Information card for entry 4333011

Preview

Coordinates	4333011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H52 Fe8 N4 O24 P2 S8
Calculated formula	C60 Fe8 N4 O24 P2 S8
SMILES	C(#[O])[Fe]12([S]3[Fe]1(C#[O])(C#[O])([P](c1ccccc1)(c1ccccc1)CC[P](c1ccccc1)(c1ccccc1)[Fe]14(C#[O])(C#[O])[S]5CN(C[S]1[Fe]45(C#[O])(C#[O])C#[O])CCN1C[S]4[Fe]5(C#[O])(C#[O])(C#[O])[S](C1)[Fe]45(C#[O])(C#[O])C#[O])[S]2CN(C3)CCN1C[S]2[Fe]3(C#[O])(C#[O])(C#[O])[S](C1)[Fe]23(C#[O])(C#[O])C#[O])(C#[O])C#[O].O.O
Title of publication	Bidentate Phosphine Ligand Based Fe2S2-Containing Macromolecules: Synthesis, Characterization, and Catalytic Electrochemical Hydrogen Production
Authors of publication	Gao, Weiming; Liu, Jianhui; Åkermark, Björn; Sun, Licheng
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	23
Pages of publication	9169 - 9171
a	10.462 ± 0.006 Å
b	10.834 ± 0.006 Å
c	19.288 ± 0.01 Å
α	102.468 ± 0.007°
β	94.613 ± 0.007°
γ	108.869 ± 0.007°
Cell volume	1993 ± 1.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1909
Weighted residual factors for all reflections included in the refinement	0.215
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
179433 (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 4/33/30.	4333011.cif
98707	2014-01-30	cif/ Adding structures of 4333011 via cif-deposit CGI script.	4333011.cif